1-(P-Toluenesulfonyl)imidazole

Introduction

CAS No. :	2232-08-8	MDL No. :	MFCD00005285
Formula :	C10H10N2O2S	Boiling Point :	No data available
Linear Structure Formula :	(CH3C6H4SO2)C3H3N2	InChI Key :	YJYMYJRAQYREBT-UHFFFAOYSA-N
M.W :	222.26	Pubchem ID :	75219
Synonyms :		Chemical Name :	1-(P-Toluenesulfonyl)imidazole

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.26
TPSA :	60.34 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.506 mg/ml ; 0.00228 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.721 mg/ml ; 0.00324 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.126 mg/ml ; 0.000566 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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

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