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

Introduction

CAS No. :	174636-32-9	MDL No. :	MFCD00944075
Formula :	C25H22N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BIAVGWDGIJKWRM-FQEVSTJZSA-N
M.W :	382.45	Pubchem ID :	5311424
Synonyms :	SB 223412	Chemical Name :	(S)-3-Hydroxy-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.12
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	116.3
TPSA :	62.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	5.75
Log Po/w (WLOGP) :	5.16
Log Po/w (MLOGP) :	3.54
Log Po/w (SILICOS-IT) :	5.16
Consensus Log Po/w :	4.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.0
Solubility :	0.000383 mg/ml ; 0.000001 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.82
Solubility :	0.0000573 mg/ml ; 0.00000015 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.94
Solubility :	0.000000442 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.2

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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