(E)-4-((4-((4-(2-Cyanovinyl)-2,6-dimethylphenyl)amino)pyrimidin-2-yl)amino)benzonitrile

Introduction

CAS No. :	500287-72-9	MDL No. :	MFCD11046372
Formula :	C22H18N6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YIBOMRUWOWDFLG-ONEGZZNKSA-N
M.W :	366.42	Pubchem ID :	6451164
Synonyms :	R278474;TMC278;DB08864	Chemical Name :	(E)-4-((4-((4-(2-Cyanovinyl)-2,6-dimethylphenyl)amino)pyrimidin-2-yl)amino)benzonitrile

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.09
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	110.41
TPSA :	97.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.23
Log Po/w (XLOGP3) :	4.55
Log Po/w (WLOGP) :	4.88
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	4.04
Consensus Log Po/w :	3.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.12
Solubility :	0.00275 mg/ml ; 0.00000752 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.32
Solubility :	0.000176 mg/ml ; 0.00000048 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.78
Solubility :	0.00000614 mg/ml ; 0.0000000167 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.29

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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