3-Hydroxy-2-naphthoic acid

Introduction

CAS No. :	92-70-6	MDL No. :	MFCD00004103
Formula :	C11H8O3	Boiling Point :	No data available
Linear Structure Formula :	C10H6(OH)COOH	InChI Key :	ALKYHXVLJMQRLQ-UHFFFAOYSA-N
M.W :	188.18	Pubchem ID :	7104
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.93
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) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.0765 mg/ml ; 0.000407 mol/l
Class :	Soluble
Log S (Ali) :	-3.92
Solubility :	0.0224 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.252 mg/ml ; 0.00134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.01

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P273-P272-P260-P270-P202-P201-P264-P280-P337+P313-P305+P351+P338-P308+P311-P362+P364-P333+P313-P301+P312+P330-P302+P352+P312-P405	UN#:
Hazard Statements:	H302+H312-H315-H319-H361-H371-H317-H412	Packing Group:
GHS Pictogram:

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