4-Carbamoylphenylboronic acid

Introduction

CAS No. :	123088-59-5	MDL No. :	MFCD03411940
Formula :	C7H8BNO3	Boiling Point :	-
Linear Structure Formula :	H2NOCC6H4B(OH)2	InChI Key :	GNRHNKBJNUVWFZ-UHFFFAOYSA-N
M.W :	164.95	Pubchem ID :	2737811
Synonyms :		Chemical Name :	4-Carbamoylphenylboronic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	44.36
TPSA :	83.55 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) :	-7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.3
Log Po/w (WLOGP) :	-1.53
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	-1.58
Consensus Log Po/w :	-0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.91
Solubility :	20.2 mg/ml ; 0.123 mol/l
Class :	Very soluble
Log S (Ali) :	-0.99
Solubility :	16.7 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.87
Solubility :	22.3 mg/ml ; 0.135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

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

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