(S)-1-(4-Chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-(methyl(((1r,4S)-4-(4-methyl-3-oxopiperazin-1-yl)

Introduction

CAS No. :	1313363-54-0	MDL No. :	MFCD28144684
Formula :	C38H47ClN4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CLRSLRWKONPSRQ-CPOWQTMSSA-N
M.W :	659.26	Pubchem ID :	53240420
Synonyms :	CGM097	Chemical Name :	(S)-1-(4-Chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-(methyl(((1r,4S)-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl)methyl)amino)phenyl)-1,4-dihydroisoquinolin-3(2H)-one

Physicochemical Properties

Num. heavy atoms :	47
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.47
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	199.9
TPSA :	65.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.89
Log Po/w (XLOGP3) :	6.5
Log Po/w (WLOGP) :	5.12
Log Po/w (MLOGP) :	3.98
Log Po/w (SILICOS-IT) :	5.6
Consensus Log Po/w :	5.42

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.71
Solubility :	0.0000128 mg/ml ; 0.0000000194 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.67
Solubility :	0.000014 mg/ml ; 0.0000000212 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.57
Solubility :	0.000000177 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.79

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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