(S)-3-Methyl-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide

Introduction

CAS No. :	174635-69-9	MDL No. :	MFCD00944072
Formula :	C26H24N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MQNYRKWJSMQECI-QFIPXVFZSA-N
M.W :	380.48	Pubchem ID :	6604009
Synonyms :		Chemical Name :	(S)-3-Methyl-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.15
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	119.24
TPSA :	41.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.61
Log Po/w (XLOGP3) :	5.92
Log Po/w (WLOGP) :	5.77
Log Po/w (MLOGP) :	4.32
Log Po/w (SILICOS-IT) :	6.17
Consensus Log Po/w :	5.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.09
Solubility :	0.000306 mg/ml ; 0.000000805 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.58
Solubility :	0.000101 mg/ml ; 0.000000265 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.9
Solubility :	0.0000000479 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.22

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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