4-((4-(Mesitylamino)pyrimidin-2-yl)amino)benzonitrile

Introduction

CAS No. :	244767-67-7	MDL No. :	MFCD09833899
Formula :	C20H19N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ILAYIAGXTHKHNT-UHFFFAOYSA-N
M.W :	329.40	Pubchem ID :	214347
Synonyms :	TMC120;R147681	Chemical Name :	4-((4-(Mesitylamino)pyrimidin-2-yl)amino)benzonitrile

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.15
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	100.73
TPSA :	73.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	4.77
Log Po/w (WLOGP) :	4.76
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	3.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.16
Solubility :	0.0023 mg/ml ; 0.00000698 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.05
Solubility :	0.000295 mg/ml ; 0.000000897 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.01
Solubility :	0.0000032 mg/ml ; 0.0000000097 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine