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[ CAS No. 913943-05-2 ] {[proInfo.proName]}

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Chemical Structure| 913943-05-2
Chemical Structure| 913943-05-2
Structure of 913943-05-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 913943-05-2 ]

CAS No. :913943-05-2 MDL No. :MFCD03095195
Formula : C7H7BN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QMVJJNXUBHSBIS-UHFFFAOYSA-N
M.W : 161.95 Pubchem ID :44119355
Synonyms :

Calculated chemistry of [ 913943-05-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 45.39
TPSA : 90.27 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.14
Log Po/w (WLOGP) : -1.17
Log Po/w (MLOGP) : -0.94
Log Po/w (SILICOS-IT) : -1.48
Consensus Log Po/w : -0.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.06
Solubility : 14.1 mg/ml ; 0.0871 mol/l
Class : Very soluble
Log S (Ali) : -1.3
Solubility : 8.09 mg/ml ; 0.0499 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.0
Solubility : 16.0 mg/ml ; 0.0989 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 913943-05-2 ]

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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