(4-Chloro-3-(dimethylcarbamoyl)phenyl)boronic acid

Introduction

CAS No. :	871332-76-2	MDL No. :	MFCD07783868
Formula :	C9H11BClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTPXXLBYJKNIDH-UHFFFAOYSA-N
M.W :	227.45	Pubchem ID :	44886939
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.18
TPSA :	60.77 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	-0.28
Log Po/w (MLOGP) :	0.68
Log Po/w (SILICOS-IT) :	-0.61
Consensus Log Po/w :	0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	2.73 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	3.85 mg/ml ; 0.0169 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.97
Solubility :	2.43 mg/ml ; 0.0107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

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

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