1-(Mesitylsulfonyl)-1H-imidazole

Introduction

CAS No. :	50257-39-1	MDL No. :	MFCD00005284
Formula :	C12H14N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XFHVQSPNDDOABS-UHFFFAOYSA-N
M.W :	250.32	Pubchem ID :	99556
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.19
TPSA :	60.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	2.35

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 :	0.153 mg/ml ; 0.000612 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.142 mg/ml ; 0.000567 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.024 mg/ml ; 0.0000957 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.7

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

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