1-((2,4,6-Triisopropylphenyl)sulfonyl)-1H-imidazole

Introduction

CAS No. :	50257-40-4	MDL No. :	MFCD00005283
Formula :	C18H26N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AGGRGODMKWLSDE-UHFFFAOYSA-N
M.W :	334.48	Pubchem ID :	521274
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.04
TPSA :	60.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.74
Log Po/w (XLOGP3) :	4.62
Log Po/w (WLOGP) :	5.57
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	3.49
Consensus Log Po/w :	4.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.85
Solubility :	0.00474 mg/ml ; 0.0000142 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.61
Solubility :	0.000816 mg/ml ; 0.00000244 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.29
Solubility :	0.00171 mg/ml ; 0.00000511 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.35

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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