6-(2-Chloro-4-(6-methylpyrazin-2-yl)phenyl)-8-ethyl-2-((2-(1-methylpiperidin-4-yl)ethyl)amino)pyrido

Introduction

CAS No. :	1432908-05-8	MDL No. :	MFCD30187513
Formula :	C28H32ClN7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RYCBSFIKWACFBY-UHFFFAOYSA-N
M.W :	518.05	Pubchem ID :	71557891
Synonyms :		Chemical Name :	6-(2-Chloro-4-(6-methylpyrazin-2-yl)phenyl)-8-ethyl-2-((2-(1-methylpiperidin-4-yl)ethyl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.39
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	153.96
TPSA :	88.83 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.56
Log Po/w (XLOGP3) :	4.14
Log Po/w (WLOGP) :	4.47
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	5.04
Consensus Log Po/w :	4.24

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.64
Solubility :	0.00119 mg/ml ; 0.0000023 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.71
Solubility :	0.001 mg/ml ; 0.00000194 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.66
Solubility :	0.000000112 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.91

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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