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[ CAS No. 196309-76-9 ] {[proInfo.proName]}

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Chemical Structure| 196309-76-9
Chemical Structure| 196309-76-9
Structure of 196309-76-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 196309-76-9 ]

CAS No. :196309-76-9 MDL No. :MFCD01862602
Formula : C13H15NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :VHKZGNPOHPFPER-ONNFQVAWSA-N
M.W : 249.33 Pubchem ID :5353432
Synonyms :
BAY 11-7083

Calculated chemistry of [ 196309-76-9 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.31
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.69
TPSA : 66.31 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 2.69
Log Po/w (WLOGP) : 3.88
Log Po/w (MLOGP) : 2.27
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 2.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.179 mg/ml ; 0.000718 mol/l
Class : Soluble
Log S (Ali) : -3.74
Solubility : 0.0459 mg/ml ; 0.000184 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.71
Solubility : 0.0482 mg/ml ; 0.000193 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.79

Safety of [ 196309-76-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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