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[ CAS No. 92-85-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 92-85-3
Chemical Structure| 92-85-3
Structure of 92-85-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 92-85-3 ]

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Product Details of [ 92-85-3 ]

CAS No. :92-85-3 MDL No. :MFCD00005065
Formula : C12H8S2 Boiling Point : -
Linear Structure Formula :- InChI Key :GVIJJXMXTUZIOD-UHFFFAOYSA-N
M.W : 216.32 Pubchem ID :7109
Synonyms :

Calculated chemistry of [ 92-85-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.13
TPSA : 50.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 4.47
Log Po/w (WLOGP) : 4.3
Log Po/w (MLOGP) : 4.56
Log Po/w (SILICOS-IT) : 4.14
Consensus Log Po/w : 4.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.63
Solubility : 0.00505 mg/ml ; 0.0000234 mol/l
Class : Moderately soluble
Log S (Ali) : -5.25
Solubility : 0.00121 mg/ml ; 0.00000559 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.13
Solubility : 0.00159 mg/ml ; 0.00000733 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.66

Safety of [ 92-85-3 ]

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 [ 92-85-3 ]

* 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 [ 92-85-3 ]
  • Downstream synthetic route of [ 92-85-3 ]

[ 92-85-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 92-85-3 ]
  • [ 31574-87-5 ]
Reference: [1] Journal of the American Chemical Society, 1986, vol. 108, # 24, p. 7763 - 7767
  • 2
  • [ 92-85-3 ]
  • [ 108847-76-3 ]
Reference: [1] Arkivoc, 2012, vol. 2012, # 3, p. 193 - 209
  • 3
  • [ 92-85-3 ]
  • [ 83834-10-0 ]
Reference: [1] Journal of the American Chemical Society, 1986, vol. 108, # 24, p. 7763 - 7767
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