N-(4-Amino-2-methylquinolin-6-yl)-2-((4-ethylphenoxy)methyl)benzamide hydrochloride

Introduction

CAS No. :	244218-51-7	MDL No. :	MFCD06198707
Formula :	C26H26ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NQLIYKXNAXKMBL-UHFFFAOYSA-N
M.W :	447.96	Pubchem ID :	5311339
Synonyms :		Chemical Name :	N-(4-Amino-2-methylquinolin-6-yl)-2-((4-ethylphenoxy)methyl)benzamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.15
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	133.04
TPSA :	77.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.81
Log Po/w (WLOGP) :	5.99
Log Po/w (MLOGP) :	3.65
Log Po/w (SILICOS-IT) :	5.29
Consensus Log Po/w :	4.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.32
Solubility :	0.000212 mg/ml ; 0.000000474 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.2
Solubility :	0.0000281 mg/ml ; 0.0000000628 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.61
Solubility :	0.000000109 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319-H413	Packing Group:	N/A
GHS Pictogram:

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