2-Hydroxy-4-methylbenzoic acid

Introduction

CAS No. :	50-85-1	MDL No. :	MFCD00002454
Formula :	C8H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NJESAXZANHETJV-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	5788
Synonyms :	m-Cresotic acid;2-Hydroxy-4-methylbenzoic acid;2-Hydroxy-p-toluic acid;m-Cresotinic acid	Chemical Name :	2-Hydroxy-4-methylbenzoic acid

Physicochemical Properties

Num. heavy atoms :	11
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 :	40.39
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) :	-5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	1.66

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.151 mg/ml ; 0.000989 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0209 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	4.13 mg/ml ; 0.0272 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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