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[ CAS No. 39136-63-5 ] {[proInfo.proName]}

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Chemical Structure| 39136-63-5
Chemical Structure| 39136-63-5
Structure of 39136-63-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 39136-63-5 ]

CAS No. :39136-63-5 MDL No. :MFCD00022451
Formula : C9H8N2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :LSLUWQIENURREM-UHFFFAOYSA-N
M.W : 176.24 Pubchem ID :873119
Synonyms :

Calculated chemistry of [ 39136-63-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.95
TPSA : 67.15 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 2.27
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 1.32
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.98
Solubility : 0.187 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (Ali) : -3.32
Solubility : 0.085 mg/ml ; 0.000482 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.45
Solubility : 0.0627 mg/ml ; 0.000356 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.3

Safety of [ 39136-63-5 ]

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