6-Hydroxy-1-naphthalenecarboxylic Acid

Introduction

CAS No. :	2437-17-4	MDL No. :	MFCD00209983
Formula :	C11H8O3	Boiling Point :	-
Linear Structure Formula :	C10H6(OH)(COOH)	InChI Key :	JCJUKCIXTRWAQY-UHFFFAOYSA-N
M.W :	188.18	Pubchem ID :	5463800
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) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.12 mg/ml ; 0.000638 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.047 mg/ml ; 0.00025 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 :	1.0

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

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