(S)-2-(4-Chlorophenyl)-1-(4-((5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)p

Introduction

CAS No. :	1001264-89-6	MDL No. :	MFCD22124514
Formula :	C24H32ClN5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GRZXWCHAXNAUHY-NSISKUIASA-N
M.W :	458.00	Pubchem ID :	24788740
Synonyms :	GDC-0068;RG7440	Chemical Name :	(S)-2-(4-Chlorophenyl)-1-(4-((5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl)-3-(isopropylamino)propan-1-one

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.54
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	133.42
TPSA :	81.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.67
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0413 mg/ml ; 0.0000902 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.82
Solubility :	0.0697 mg/ml ; 0.000152 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.89
Solubility :	0.000587 mg/ml ; 0.00000128 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.55

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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