6-(2,4-Dichlorophenyl)-8-ethyl-2-((3-fluoro-4-(piperazin-1-yl)phenyl)amino)pyrido[2,3-d]pyrimidin-7(

Introduction

CAS No. :	1232030-35-1	MDL No. :	MFCD26793866
Formula :	C25H23Cl2FN6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DHKFOIHIUYFSOF-UHFFFAOYSA-N
M.W :	513.39	Pubchem ID :	68060125
Synonyms :		Chemical Name :	6-(2,4-Dichlorophenyl)-8-ethyl-2-((3-fluoro-4-(piperazin-1-yl)phenyl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.24
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	146.18
TPSA :	75.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.19
Log Po/w (XLOGP3) :	4.83
Log Po/w (WLOGP) :	4.74
Log Po/w (MLOGP) :	4.56
Log Po/w (SILICOS-IT) :	4.84
Consensus Log Po/w :	4.63

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.2
Solubility :	0.000323 mg/ml ; 0.000000629 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.14
Solubility :	0.000372 mg/ml ; 0.000000724 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.73
Solubility :	0.0000000956 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.48

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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