6-Acetyl-8-cyclopentyl-5-methyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)pyrido[2,3-d]pyrimidin-7(8H

Introduction

CAS No. :	571190-30-2	MDL No. :	MFCD11840850
Formula :	C24H29N7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AHJRHEGDXFFMBM-UHFFFAOYSA-N
M.W :	447.53	Pubchem ID :	5330286
Synonyms :	PD 0332991	Chemical Name :	6-Acetyl-8-cyclopentyl-5-methyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.46
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	136.03
TPSA :	105.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.46
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0736 mg/ml ; 0.000165 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.104 mg/ml ; 0.000232 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.49
Solubility :	0.000145 mg/ml ; 0.000000324 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.57

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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