Ethyl 2-(7-methoxynaphthalen-1-yl)acetate

Introduction

CAS No. :	6836-21-1	MDL No. :	MFCD12756805
Formula :	C15H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPXDDUIYFMKQBI-UHFFFAOYSA-N
M.W :	244.29	Pubchem ID :	13570063
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.11
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	3.6
Consensus Log Po/w :	3.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0747 mg/ml ; 0.000306 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0464 mg/ml ; 0.00019 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.09
Solubility :	0.00197 mg/ml ; 0.00000807 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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