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Product Details of [ 1192711-37-7 ]

CAS No. :1192711-37-7 MDL No. :MFCD24499915
Formula : C8H8ClN3O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :NWGFQXFVANZYHK-UHFFFAOYSA-N
M.W : 213.62 Pubchem ID :57990321
Synonyms :

Calculated chemistry of [ 1192711-37-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.81
TPSA : 75.11 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.04
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 0.65
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 1.21

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.521 mg/ml ; 0.00244 mol/l
Class : Soluble
Log S (Ali) : -3.32
Solubility : 0.103 mg/ml ; 0.000481 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.3
Solubility : 1.07 mg/ml ; 0.005 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 1192711-37-7 ]

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