(3-(Cyanomethyl)phenyl)boronic acid

Introduction

CAS No. :	220616-39-7	MDL No. :	MFCD03788026
Formula :	C8H8BNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JFMYJQMAPRBDFF-UHFFFAOYSA-N
M.W :	160.97	Pubchem ID :	2773344
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.79
TPSA :	64.25 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	-0.57
Log Po/w (MLOGP) :	-0.03
Log Po/w (SILICOS-IT) :	-0.45
Consensus Log Po/w :	-0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	6.74 mg/ml ; 0.0418 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	6.43 mg/ml ; 0.0399 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	2.75 mg/ml ; 0.0171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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

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