2-((4-(5-Ethylpyrimidin-4-yl)piperazin-1-yl)methyl)-6-(trifluoromethyl)-1H-benzo[d]imidazole

Introduction

CAS No. :	1255517-76-0	MDL No. :	MFCD18086922
Formula :	C19H21F3N6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FBLPQCAQRNSVHB-UHFFFAOYSA-N
M.W :	390.41	Pubchem ID :	51371303
Synonyms :	PF-04708671	Chemical Name :	2-((4-(5-Ethylpyrimidin-4-yl)piperazin-1-yl)methyl)-6-(trifluoromethyl)-1H-benzo[d]imidazole

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.42
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.21
TPSA :	60.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	3.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.37
Solubility :	0.0165 mg/ml ; 0.0000422 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.2
Solubility :	0.0244 mg/ml ; 0.0000626 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.48
Solubility :	0.00013 mg/ml ; 0.000000333 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

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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