Methyl 7-(benzyloxy)-6-butyl-4-oxo-1,4-dihydroquinoline-3-carboxylate

Introduction

CAS No. :	13997-19-8	MDL No. :	MFCD00867198
Formula :	C22H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NNOPDLNHPOLRRE-UHFFFAOYSA-N
M.W :	365.42	Pubchem ID :	26383
Synonyms :		Chemical Name :	Methyl 7-(benzyloxy)-6-butyl-4-oxo-1,4-dihydroquinoline-3-carboxylate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.27
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.21
TPSA :	68.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	4.97
Log Po/w (WLOGP) :	4.08
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	5.65
Consensus Log Po/w :	4.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.15
Solubility :	0.0026 mg/ml ; 0.00000712 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.14
Solubility :	0.000262 mg/ml ; 0.000000717 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.9
Solubility :	0.00000462 mg/ml ; 0.0000000126 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H413	Packing Group:	N/A
GHS Pictogram:

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