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[ CAS No. 894808-72-1 ] {[proInfo.proName]}

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Chemical Structure| 894808-72-1
Chemical Structure| 894808-72-1
Structure of 894808-72-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 894808-72-1 ]

CAS No. :894808-72-1 MDL No. :MFCD03095365
Formula : C6H8BNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KSERCJHSQPNSJM-UHFFFAOYSA-N
M.W : 136.94 Pubchem ID :44754762
Synonyms :

Calculated chemistry of [ 894808-72-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.03
TPSA : 53.35 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 : No
Log Kp (skin permeation) : -7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.12
Log Po/w (WLOGP) : -0.93
Log Po/w (MLOGP) : -1.02
Log Po/w (SILICOS-IT) : -0.77
Consensus Log Po/w : -0.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.14
Solubility : 9.86 mg/ml ; 0.072 mol/l
Class : Very soluble
Log S (Ali) : -0.8
Solubility : 21.9 mg/ml ; 0.16 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.27
Solubility : 7.3 mg/ml ; 0.0533 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 894808-72-1 ]

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