5-Bromo-2-hydroxy-3-methylbenzoic acid

Introduction

CAS No. :	36194-82-8	MDL No. :	MFCD00093269
Formula :	C8H7BrO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YMYKOYICVWKQFQ-UHFFFAOYSA-N
M.W :	231.04	Pubchem ID :	2764345
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.09
TPSA :	57.53 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) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0435 mg/ml ; 0.000188 mol/l
Class :	Soluble
Log S (Ali) :	-4.3
Solubility :	0.0116 mg/ml ; 0.0000504 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.833 mg/ml ; 0.00361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

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

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