4-(4-(Trifluoromethyl)phenyl)-1H-imidazole

Introduction

CAS No. :	37148-86-0	MDL No. :	MFCD08669147
Formula :	C10H7F3N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MZTSHPGIQLFJAY-UHFFFAOYSA-N
M.W :	212.17	Pubchem ID :	18617600
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.03
TPSA :	28.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	4.25
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.131 mg/ml ; 0.000616 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.292 mg/ml ; 0.00137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.64
Solubility :	0.0048 mg/ml ; 0.0000226 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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