3-(1-Naphthyl)propionic acid

Introduction

CAS No. :	3243-42-3	MDL No. :	MFCD00033058
Formula :	C13H12O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PRLKVVMRQFFIOQ-UHFFFAOYSA-N
M.W :	200.23	Pubchem ID :	95254
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.15
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.3
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) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	3.36
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0643 mg/ml ; 0.000321 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.0302 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.26
Solubility :	0.011 mg/ml ; 0.0000548 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.1

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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