(4-((2-(Dimethylamino)ethyl)carbamoyl)phenyl)boronic acid hydrochloride

Introduction

CAS No. :	850568-22-8	MDL No. :	MFCD06656014
Formula :	C11H18BClN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UJXAREBBWZJMPR-UHFFFAOYSA-N
M.W :	272.54	Pubchem ID :	44118749
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	73.55
TPSA :	72.8 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) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	-0.54
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	-1.3
Consensus Log Po/w :	-0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	2.9 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	2.4 mg/ml ; 0.0088 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.22
Solubility :	1.66 mg/ml ; 0.00608 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.89

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

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