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[ CAS No. 314761-14-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 314761-14-3
Chemical Structure| 314761-14-3
Structure of 314761-14-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 314761-14-3 ]

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Product Details of [ 314761-14-3 ]

CAS No. :314761-14-3 MDL No. :MFCD01078360
Formula : C21H14N6OS2 Boiling Point : -
Linear Structure Formula :- InChI Key :CTRCXGFSYFTJIW-UHFFFAOYSA-N
M.W : 430.51 Pubchem ID :3857348
Synonyms :

Calculated chemistry of [ 314761-14-3 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 22
Fraction Csp3 : 0.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 127.27
TPSA : 139.32 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.87
Log Po/w (XLOGP3) : 5.29
Log Po/w (WLOGP) : 3.53
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 5.5
Consensus Log Po/w : 3.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.05
Solubility : 0.00038 mg/ml ; 0.000000882 mol/l
Class : Poorly soluble
Log S (Ali) : -7.97
Solubility : 0.00000465 mg/ml ; 0.0000000108 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.81
Solubility : 0.00000667 mg/ml ; 0.0000000155 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.79

Safety of [ 314761-14-3 ]

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