2-Iodo-1,3-dimethylbenzene

Introduction

CAS No. :	608-28-6	MDL No. :	MFCD00019012
Formula :	C8H9I	Boiling Point :	-
Linear Structure Formula :	(CH3)2C6H3I	InChI Key :	QTUGGVBKWIYQSS-UHFFFAOYSA-N
M.W :	232.06	Pubchem ID :	69097
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.09
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	3.95
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	3.83
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	3.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.26
Solubility :	0.0127 mg/ml ; 0.0000549 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.65
Solubility :	0.0519 mg/ml ; 0.000224 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0172 mg/ml ; 0.0000743 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.61

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

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