4-Bromo-2-methylbenzoic acid

Introduction

CAS No. :	68837-59-2	MDL No. :	MFCD00040905
Formula :	C8H7BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RVCJOGNLYVNRDN-UHFFFAOYSA-N
M.W :	215.04	Pubchem ID :	99570
Synonyms :	4-Bromo-o-toluic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.07
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.174 mg/ml ; 0.000809 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.247 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.207 mg/ml ; 0.000962 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

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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