3-(2-Bromoacetyl)benzoic acid

Introduction

CAS No. :	62423-73-8	MDL No. :	MFCD03789105
Formula :	C9H7BrO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QKEFOVJZNPELQH-UHFFFAOYSA-N
M.W :	243.05	Pubchem ID :	2756835
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.47
TPSA :	54.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.9

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.26 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.18 mg/ml ; 0.000739 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.253 mg/ml ; 0.00104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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