(R)-tert-Butyl 4-(5-methyl-7-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate

Introduction

CAS No. :	1001180-21-7	MDL No. :	MFCD28987390
Formula :	C17H24N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FYSLHZSJYXKKMC-LLVKDONJSA-N
M.W :	332.40	Pubchem ID :	59580350
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.09
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.413 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.396 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.219 mg/ml ; 0.000659 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.62

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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