1-((Diiodomethyl)sulfonyl)-4-methylbenzene

Introduction

CAS No. :	20018-09-1	MDL No. :	MFCD00072720
Formula :	C8H8I2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XOILGBPDXMVFIP-UHFFFAOYSA-N
M.W :	422.02	Pubchem ID :	62738
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.43
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	3.04
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.59
Solubility :	0.0109 mg/ml ; 0.0000258 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.61
Solubility :	0.104 mg/ml ; 0.000246 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.0116 mg/ml ; 0.0000275 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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