(R)-6-(Amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl)-4-(3-chlorophenyl)-1-methylquinolin-2

Introduction

CAS No. :	192185-72-1	MDL No. :	MFCD07772347
Formula :	C27H22Cl2N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PLHJCIYEEKOWNM-HHHXNRCGSA-N
M.W :	489.40	Pubchem ID :	159324
Synonyms :	R115777;IND 58359;trade name Zarnestra;D03720;NSC702818;LX81	Chemical Name :	(R)-6-(Amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl)-4-(3-chlorophenyl)-1-methylquinolin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	27
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	138.5
TPSA :	65.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.71
Log Po/w (XLOGP3) :	4.11
Log Po/w (WLOGP) :	5.39
Log Po/w (MLOGP) :	4.15
Log Po/w (SILICOS-IT) :	5.45
Consensus Log Po/w :	4.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.79
Solubility :	0.000799 mg/ml ; 0.00000163 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.2
Solubility :	0.0031 mg/ml ; 0.00000633 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.88
Solubility :	0.0000000653 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.8

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

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