6-(5,6-Difluoro-2-methyl-1H-benzo[d]imidazol-1-yl)-N-(4-(trifluoromethyl)phenyl)pyrazin-2-amine

Introduction

CAS No. :	1782970-28-8	MDL No. :	MFCD28716152
Formula :	C19H12F5N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JEZGPBWIZWPDHP-UHFFFAOYSA-N
M.W :	405.32	Pubchem ID :	73427235
Synonyms :		Chemical Name :	6-(5,6-Difluoro-2-methyl-1H-benzo[d]imidazol-1-yl)-N-(4-(trifluoromethyl)phenyl)pyrazin-2-amine

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	96.09
TPSA :	55.63 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	4.65
Log Po/w (WLOGP) :	7.16
Log Po/w (MLOGP) :	4.22
Log Po/w (SILICOS-IT) :	4.47
Consensus Log Po/w :	4.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.55
Solubility :	0.00113 mg/ml ; 0.00000279 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.54
Solubility :	0.00116 mg/ml ; 0.00000285 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.18
Solubility :	0.0000027 mg/ml ; 0.0000000067 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.37

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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