3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline

Introduction

CAS No. :	641571-11-1	MDL No. :	MFCD11846236
Formula :	C11H10F3N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WWTGXYAJVXKEKL-UHFFFAOYSA-N
M.W :	241.21	Pubchem ID :	12002825
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.94
TPSA :	43.84 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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	3.94
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.186 mg/ml ; 0.000772 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.359 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.85
Solubility :	0.0342 mg/ml ; 0.000142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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