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[ CAS No. 84-16-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 84-16-2
Chemical Structure| 84-16-2
Structure of 84-16-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 84-16-2 ]

CAS No. :84-16-2 MDL No. :MFCD00068996
Formula : C18H22O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PBBGSZCBWVPOOL-HDICACEKSA-N
M.W : 270.37 Pubchem ID :192197
Synonyms :
meso-Hexestrol;Bibenzyl;Sinestrol;HSDB 2149;Erythrohexestrol;Cycloestrol;NSC 9894;Hexoestrol

Calculated chemistry of [ 84-16-2 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.33
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 83.98
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 5.17
Log Po/w (WLOGP) : 4.79
Log Po/w (MLOGP) : 3.94
Log Po/w (SILICOS-IT) : 4.4
Consensus Log Po/w : 4.19

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.89
Solubility : 0.0035 mg/ml ; 0.000013 mol/l
Class : Moderately soluble
Log S (Ali) : -5.77
Solubility : 0.000464 mg/ml ; 0.00000171 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.45
Solubility : 0.000968 mg/ml ; 0.00000358 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.44

Safety of [ 84-16-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 84-16-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 84-16-2 ]
  • Downstream synthetic route of [ 84-16-2 ]

[ 84-16-2 ] Synthesis Path-Upstream   1~23

  • 1
  • [ 1160112-09-3 ]
  • [ 84-16-2 ]
Reference: [1] Organic Letters, 2009, vol. 11, # 11, p. 2373 - 2375
  • 2
  • [ 28231-25-6 ]
  • [ 84-16-2 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 4, p. 2198 - 2209
[2] Patent: US2402054, 1943, ,
[3] Journal of the American Chemical Society, 1940, vol. 62, p. 2163
[4] Proceedings of the Royal Society of London, Series B: Biological Sciences, 1940, vol. 128, p. 253,259
[5] Patent: US2350718, 1939, ,
[6] Patent: US2325307, 1941, ,
[7] Chemische Berichte, 1941, vol. 74, p. 589,594, 595
[8] Patent: US2402054, 1943, ,
[9] Journal of the American Chemical Society, 1940, vol. 62, p. 2163
[10] Proceedings of the Royal Society of London, Series B: Biological Sciences, 1940, vol. 128, p. 253,259
[11] Patent: US2350718, 1939, ,
[12] Patent: US2325307, 1941, ,
[13] Chemische Berichte, 1941, vol. 74, p. 589,594, 595
[14] Patent: US2402054, 1943, ,
[15] Journal of the American Chemical Society, 1940, vol. 62, p. 2163
[16] Proceedings of the Royal Society of London, Series B: Biological Sciences, 1940, vol. 128, p. 253,259
[17] Patent: US2350718, 1939, ,
[18] Patent: US2325307, 1941, ,
[19] Chemische Berichte, 1941, vol. 74, p. 589,594, 595
[20] Journal of the American Chemical Society, 1940, vol. 62, p. 2871
[21] Journal of the American Chemical Society, 1941, vol. 63, p. 2240
[22] Proceedings of the Royal Society of London, Series B: Biological Sciences, 1944, vol. 132, p. 83,91
[23] Farmacija Sofia, 1946, vol. 9, # 5, p. 36[24] Chem.Abstr., 1947, p. 7385
[25] Patent: US2357985, 1940, ,
[26] Journal of the Chinese Chemical Society (Peking), 1946, vol. 13, p. 111,117
[27] Journal of the Chinese Chemical Society (Peking), 1946, vol. 13, p. 111,117
[28] Journal of the American Chemical Society, 1948, vol. 70, p. 776
[29] Chemische Berichte, 1941, vol. 74, p. 777,782
[30] Patent: US2359019, 1940, ,
[31] Journal of the American Chemical Society, 1948, vol. 70, p. 776
[32] Chemische Berichte, 1941, vol. 74, p. 777,782
[33] Patent: US2359019, 1940, ,
[34] Journal of Organic Chemistry, 1949, vol. 14, p. 1023,1030
[35] Journal of Organic Chemistry, 1949, vol. 14, p. 45,57
[36] Patent: US2350718, 1939, ,
[37] Proceedings of the Royal Society of London, Series B: Biological Sciences, 1939, vol. 127, p. 140,153 Anm. 154[38] Proceedings of the Royal Society of London, 1944, vol. 132, p. 83,91
[39] Chemische Berichte, 1941, vol. 74, p. 589,594, 595
[40] Patent: US2357985, 1940, ,
  • 3
  • [ 536-44-7 ]
  • [ 84-16-2 ]
Reference: [1] Journal of the American Chemical Society, 1940, vol. 62, p. 2871
[2] Patent: US2357985, 1940, ,
[3] Journal of the Chinese Chemical Society (Peking), 1946, vol. 13, p. 111,117
[4] Journal of Organic Chemistry, 1949, vol. 14, p. 1023,1030
[5] Journal of Organic Chemistry, 1949, vol. 14, p. 45,57
[6] Patent: US2402054, 1943, ,
  • 4
  • [ 13026-26-1 ]
  • [ 84-16-2 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 4127,4132
[2] Journal of the American Chemical Society, 1948, vol. 70, p. 4127,4132
  • 5
  • [ 56-53-1 ]
  • [ 84-16-2 ]
  • [ 84-16-2 ]
Reference: [1] Chemische Berichte, 1941, vol. 74, p. 777,782
[2] Journal of Organic Chemistry, 1944, vol. 9, p. 175
[3] Journal of Organic Chemistry, 1944, vol. 9, p. 175
[4] Patent: US2421402, 1945, ,
  • 6
  • [ 5349-60-0 ]
  • [ 84-16-2 ]
Reference: [1] Journal of the American Chemical Society, 1940, vol. 62, p. 2871
[2] Journal of the Chinese Chemical Society (Peking), 1946, vol. 13, p. 111,117
  • 7
  • [ 101564-54-9 ]
  • [ 84-16-2 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 187,190
  • 8
  • [ 5424-88-4 ]
  • [ 84-16-2 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 187,190
  • 9
  • [ 56-53-1 ]
  • [ 84-16-2 ]
Reference: [1] Patent: US2421401, 1944, ,
[2] Patent: GB596095, 1945, ,
  • 10
  • [ 5424-88-4 ]
  • [ 84-16-2 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 4, p. 2198 - 2209
  • 11
  • [ 42762-48-1 ]
  • [ 84-16-2 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 4, p. 2198 - 2209
  • 12
  • [ 13029-44-2 ]
  • [ 84-16-2 ]
Reference: [1] Proceedings of the Royal Society of London, Series B: Biological Sciences, 1939, vol. 127, p. 140,153 Anm. 154[2] Proceedings of the Royal Society of London, 1944, vol. 132, p. 83,91
  • 13
  • [ 24705-61-1 ]
  • [ 84-16-2 ]
Reference: [1] Proceedings of the Royal Society of London, Series B: Biological Sciences, 1939, vol. 127, p. 140,153 Anm. 154[2] Proceedings of the Royal Society of London, 1944, vol. 132, p. 83,91
  • 14
  • [ 4180-23-8 ]
  • [ 84-16-2 ]
Reference: [1] Journal of Organic Chemistry, 1949, vol. 14, p. 45,57
  • 15
  • [ 13029-44-2 ]
  • [ 84-16-2 ]
  • [ 84-16-2 ]
Reference: [1] Svedberg-Festschr. <Uppsala 1944> S. 246, 258,
[2] Patent: US2421402, 1945, ,
  • 16
  • [ 84234-15-1 ]
  • [ 84-16-2 ]
Reference: [1] Chemische Berichte, 1941, vol. 74, p. 571,576
[2] Chemische Berichte, 1941, vol. 74, p. 571,576
  • 17
  • [ 70-70-2 ]
  • [ 84-16-2 ]
Reference: [1] Chemische Berichte, 1941, vol. 74, p. 571,576
[2] Chemische Berichte, 1941, vol. 74, p. 571,576
  • 18
  • [ 59386-02-6 ]
  • [ 84-16-2 ]
Reference: [1] Magyar chem. Folyoirat, 1942, vol. 48, p. 42,45[2] Chem. Zentralbl., 1943, vol. 114, # I, p. 399
  • 19
  • [ 5331-23-7 ]
  • [ 84-16-2 ]
Reference: [1] Journal of the Chinese Chemical Society (Peking), 1946, vol. 13, p. 111,117
  • 20
  • [ 130-78-9 ]
  • [ 84-16-2 ]
Reference: [1] Patent: US2350718, 1939, ,
  • 21
  • [ 123-11-5 ]
  • [ 84-16-2 ]
Reference: [1] Journal of the Chinese Chemical Society (Peking), 1946, vol. 13, p. 111,117
  • 22
  • [ 1226-42-2 ]
  • [ 84-16-2 ]
Reference: [1] Journal of the Chinese Chemical Society (Peking), 1946, vol. 13, p. 111,117
  • 23
  • [ 13139-86-1 ]
  • [ 84-16-2 ]
Reference: [1] Journal of the Chinese Chemical Society (Peking), 1946, vol. 13, p. 111,117
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