4-(4-Methoxynaphthalen-1-yl)-4-oxobutanoic acid

Introduction

CAS No. :	3562-99-0	MDL No. :	MFCD00021539
Formula :	C15H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FHGJSJFIQNQBCK-UHFFFAOYSA-N
M.W :	258.27	Pubchem ID :	71818
Synonyms :		Chemical Name :	4-(4-Methoxynaphthalen-1-yl)-4-oxobutanoic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.2
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.02
TPSA :	63.6 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.307 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.151 mg/ml ; 0.000586 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.0119 mg/ml ; 0.0000461 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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