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

Introduction

CAS No. :	641571-13-3	MDL No. :	MFCD09998833
Formula :	C12H9F3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZQOCDOFDUXPNGM-UHFFFAOYSA-N
M.W :	270.21	Pubchem ID :	46900241
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.49
TPSA :	55.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.133 mg/ml ; 0.000492 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.141 mg/ml ; 0.000522 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0719 mg/ml ; 0.000266 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.1

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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