N-(4-(1H-Imidazol-1-yl)benzyl)-2-(butylamino)-4-((trans-4-hydroxycyclohexyl)amino)pyrimidine-5-carbo

Introduction

CAS No. :	1493764-08-1	MDL No. :	MFCD28142814
Formula :	C25H33N7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NPVXOWLPOFYACO-UHFFFAOYSA-N
M.W :	463.58	Pubchem ID :	71721525
Synonyms :		Chemical Name :	N-(4-(1H-Imidazol-1-yl)benzyl)-2-(butylamino)-4-((trans-4-hydroxycyclohexyl)amino)pyrimidine-5-carboxamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.44
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	132.75
TPSA :	116.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.89
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.76
Solubility :	0.00808 mg/ml ; 0.0000174 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.96
Solubility :	0.000506 mg/ml ; 0.00000109 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.3
Solubility :	0.0000231 mg/ml ; 0.0000000499 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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