2-Hydroxy-3-methylbenzoic acid

Introduction

CAS No. :	83-40-9	MDL No. :	MFCD00002448
Formula :	C8H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHSXTWFYRGOBGO-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	6738
Synonyms :	Hydroxytoluic acid;o-Cresotic acid;3-methyl SA;NSC 50796;NSC 17561;NSC 1772;3-methyl-2-Hydroxybenzoic Acid	Chemical Name :	2-Hydroxy-3-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) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.182 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.0285 mg/ml ; 0.000187 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 :	1.05

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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