1-Naphthoic acid

Introduction

CAS No. :	86-55-5	MDL No. :	MFCD00004007
Formula :	C11H8O2	Boiling Point :	-
Linear Structure Formula :	C10H7(COOH)	InChI Key :	LNETULKMXZVUST-UHFFFAOYSA-N
M.W :	172.18	Pubchem ID :	6847
Synonyms :	Naphthalene-1-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.91
TPSA :	37.3 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) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.0745 mg/ml ; 0.000433 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0484 mg/ml ; 0.000281 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0622 mg/ml ; 0.000361 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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