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[ CAS No. 69679-30-7 ] {[proInfo.proName]}

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Chemical Structure| 69679-30-7
Chemical Structure| 69679-30-7
Structure of 69679-30-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 69679-30-7 ]

CAS No. :69679-30-7 MDL No. :MFCD01661520
Formula : C17H26O3 Boiling Point : -
Linear Structure Formula :- InChI Key :GMMXJVUYXPXLPY-UHFFFAOYSA-N
M.W : 278.39 Pubchem ID :50609
Synonyms :

Calculated chemistry of [ 69679-30-7 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.59
Num. rotatable bonds : 11
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 83.01
TPSA : 46.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.64
Log Po/w (XLOGP3) : 6.45
Log Po/w (WLOGP) : 4.69
Log Po/w (MLOGP) : 3.8
Log Po/w (SILICOS-IT) : 4.66
Consensus Log Po/w : 4.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.13
Solubility : 0.00209 mg/ml ; 0.00000749 mol/l
Class : Moderately soluble
Log S (Ali) : -7.22
Solubility : 0.0000167 mg/ml ; 0.00000006 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.54
Solubility : 0.000805 mg/ml ; 0.00000289 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.35

Safety of [ 69679-30-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 69679-30-7 ]

* 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 [ 69679-30-7 ]
  • Downstream synthetic route of [ 69679-30-7 ]

[ 69679-30-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 112-30-1 ]
  • [ 99-96-7 ]
  • [ 69679-30-7 ]
Reference: [1] Green Chemistry, 2017, vol. 19, # 22, p. 5396 - 5402
[2] Molecular crystals and liquid crystals, 1982, vol. 98, # 1-4, p. 223 - 242
[3] Journal of Pharmacy and Pharmacology, 2003, vol. 55, # 1, p. 85 - 93
[4] Molecular Crystals and Liquid Crystals (1969-1991), 1991, vol. 201, p. 161 - 166
[5] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 17, p. 2391 - 2394
[6] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 3, p. 605 - 609
[7] Russian Journal of General Chemistry, 2008, vol. 78, # 8, p. 1559 - 1564
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