6-(2,6-Dichlorophenyl)-2-((4-(2-(diethylamino)ethoxy)phenyl)amino)-8-methylpyrido[2,3-d]pyrimidin-7(

Introduction

CAS No. :	185039-89-8	MDL No. :	MFCD00950060
Formula :	C26H27Cl2N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IFPPYSWJNWHOLQ-UHFFFAOYSA-N
M.W :	512.43	Pubchem ID :	5311382
Synonyms :		Chemical Name :	6-(2,6-Dichlorophenyl)-2-((4-(2-(diethylamino)ethoxy)phenyl)amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.27
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	143.48
TPSA :	72.28 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) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.76
Log Po/w (XLOGP3) :	5.64
Log Po/w (WLOGP) :	5.77
Log Po/w (MLOGP) :	4.39
Log Po/w (SILICOS-IT) :	5.29
Consensus Log Po/w :	5.17

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.44
Solubility :	0.000185 mg/ml ; 0.000000362 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.92
Solubility :	0.0000614 mg/ml ; 0.00000012 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.02
Solubility :	0.0000000488 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.56

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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