2-Chloro-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7(8H)-one

Introduction

CAS No. :	1013916-37-4	MDL No. :	MFCD13181207
Formula :	C13H14ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BSKNQSYIDZUXQT-UHFFFAOYSA-N
M.W :	263.72	Pubchem ID :	44248248
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.46
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.15
TPSA :	47.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.146 mg/ml ; 0.000554 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.317 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0166 mg/ml ; 0.000063 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.16

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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