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[ CAS No. 3845-64-5 ] {[proInfo.proName]}

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Chemical Structure| 3845-64-5
Chemical Structure| 3845-64-5
Structure of 3845-64-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3845-64-5 ]

CAS No. :3845-64-5 MDL No. :MFCD00042760
Formula : C14H22N2O6S Boiling Point : -
Linear Structure Formula :- InChI Key :PCZJWSPKNYONIM-VIFPVBQESA-N
M.W : 346.40 Pubchem ID :12876462
Synonyms :

Calculated chemistry of [ 3845-64-5 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 10
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 87.9
TPSA : 127.31 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.46
Log Po/w (XLOGP3) : 1.0
Log Po/w (WLOGP) : 0.86
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 0.91
Consensus Log Po/w : 1.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.96
Solubility : 3.82 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (Ali) : -3.26
Solubility : 0.189 mg/ml ; 0.000546 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.06
Solubility : 3.0 mg/ml ; 0.00865 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.05

Safety of [ 3845-64-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3845-64-5 ]

* 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 [ 3845-64-5 ]
  • Downstream synthetic route of [ 3845-64-5 ]

[ 3845-64-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 3845-64-5 ]
  • [ 14486-03-4 ]
Reference: [1] Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999), 1984, p. 2305 - 2308
  • 2
  • [ 6066-82-6 ]
  • [ 2488-15-5 ]
  • [ 3845-64-5 ]
Reference: [1] Chemische Berichte, 1980, vol. 113, # 11, p. 3511 - 3516
[2] Journal of Organic Chemistry, 1991, vol. 56, # 19, p. 5606 - 5610
[3] Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999), 1984, p. 2305 - 2308
[4] European Journal of Pharmacology, 2001, vol. 411, # 3, p. 327 - 333
[5] Journal of Medicinal Chemistry, 2003, vol. 46, # 21, p. 4543 - 4551
[6] Journal of the American Chemical Society, 2001, vol. 123, # 6, p. 1023 - 1035
[7] Organic Letters, 2007, vol. 9, # 22, p. 4423 - 4426
[8] Chemistry Letters, 2013, vol. 42, # 6, p. 601 - 603
  • 3
  • [ 74124-79-1 ]
  • [ 2488-15-5 ]
  • [ 3845-64-5 ]
Reference: [1] Journal of Organic Chemistry, 2014, vol. 79, # 9, p. 4008 - 4017
  • 4
  • [ 63-68-3 ]
  • [ 3845-64-5 ]
Reference: [1] Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999), 1984, p. 2305 - 2308
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