(4-((Cyanomethyl)carbamoyl)phenyl)boronic acid

Introduction

CAS No. :	1056636-11-3	MDL No. :	MFCD24566607
Formula :	C9H9BN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XHRYRSBKDZTAEB-UHFFFAOYSA-N
M.W :	203.99	Pubchem ID :	86643816
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	53.82
TPSA :	93.35 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) :	-7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.11
Log Po/w (WLOGP) :	-1.38
Log Po/w (MLOGP) :	-0.8
Log Po/w (SILICOS-IT) :	-1.29
Consensus Log Po/w :	-0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	17.5 mg/ml ; 0.0856 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	8.17 mg/ml ; 0.04 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	3.35 mg/ml ; 0.0164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

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

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