8-Cyclopentyl-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6

Introduction

CAS No. :	1357470-29-1	MDL No. :	MFCD28411414
Formula :	C24H27N7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VADOZMZXXRBXNY-UHFFFAOYSA-N
M.W :	429.52	Pubchem ID :	56649281
Synonyms :	ON 123300	Chemical Name :	8-Cyclopentyl-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	132.69
TPSA :	90.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.47
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	2.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.59
Solubility :	0.0111 mg/ml ; 0.0000259 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.7
Solubility :	0.00855 mg/ml ; 0.0000199 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.91
Solubility :	0.000524 mg/ml ; 0.00000122 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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