3-(Naphthalen-1-yloxy)propanoic acid

Introduction

CAS No. :	16563-41-0	MDL No. :	MFCD00156915
Formula :	C13H12O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JPLBWCCELAOKOU-UHFFFAOYSA-N
M.W :	216.23	Pubchem ID :	85493
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.15
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.83
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.116 mg/ml ; 0.000538 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0494 mg/ml ; 0.000228 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0214 mg/ml ; 0.0000991 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P273-P280-P305+P351+P338	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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