4-Methyl-1-(3-nitro-5-(trifluoromethyl)phenyl)-1H-imidazole methanesulfonate

Introduction

CAS No. :	917391-29-8	MDL No. :	MFCD01926538
Formula :	C12H12F3N3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UCFANUCZIZGFPI-UHFFFAOYSA-N
M.W :	367.30	Pubchem ID :	87252345
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.81
TPSA :	126.39 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	4.84
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	0.79
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.129 mg/ml ; 0.00035 mol/l
Class :	Soluble
Log S (Ali) :	-4.18
Solubility :	0.0244 mg/ml ; 0.0000665 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0964 mg/ml ; 0.000262 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

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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