4-Cyanophenylboronic acid

Introduction

CAS No. :	126747-14-6	MDL No. :	MFCD01318968
Formula :	C7H6BNO2	Boiling Point :	-
Linear Structure Formula :	(HO)2BC6H4CN	InChI Key :	CEBAHYWORUOILU-UHFFFAOYSA-N
M.W :	146.94	Pubchem ID :	2734326
Synonyms :		Chemical Name :	4-Cyanophenylboronic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.98
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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	-0.76
Log Po/w (MLOGP) :	-0.36
Log Po/w (SILICOS-IT) :	-0.78
Consensus Log Po/w :	-0.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	5.47 mg/ml ; 0.0373 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	5.09 mg/ml ; 0.0346 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	6.52 mg/ml ; 0.0444 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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