2-Hydroxybenzoic acid

Introduction

CAS No. :	69-72-7	MDL No. :	MFCD00002439
Formula :	C7H6O3	Boiling Point :	-
Linear Structure Formula :	C6H4(OH)(CO2H)	InChI Key :	YGSDEFSMJLZEOE-UHFFFAOYSA-N
M.W :	138.12	Pubchem ID :	338
Synonyms :	2-Hydroxybenzoic acid;NSC 180	Chemical Name :	2-Hydroxybenzoic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.42
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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.439 mg/ml ; 0.00318 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.109 mg/ml ; 0.000786 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	9.4 mg/ml ; 0.0681 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P201-P202-P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P308+P313-P405-P501	UN#:	N/A
Hazard Statements:	H302-H318-H361	Packing Group:	N/A
GHS Pictogram:

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