4-(1-Cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)pyrimidin-2-amine dihydrochloride

Introduction

CAS No. :	950912-80-8	MDL No. :	MFCD12828759
Formula :	C19H22Cl2FN5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PSNKGVAXBSAHCH-UHFFFAOYSA-N
M.W :	410.32	Pubchem ID :	51049607
Synonyms :	PF-670462;PF-670462 dihydrochloride;PF-670462 (hydrochloride)	Chemical Name :	4-(1-Cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)pyrimidin-2-amine dihydrochloride

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.32
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	110.16
TPSA :	69.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.72
Log Po/w (WLOGP) :	6.27
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.63
Solubility :	0.000972 mg/ml ; 0.00000237 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.91
Solubility :	0.000503 mg/ml ; 0.00000123 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.03
Solubility :	0.000387 mg/ml ; 0.000000944 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.22

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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