1,4-Diiodo-2,5-dimethylbenzene

Introduction

CAS No. :	1124-08-9	MDL No. :	MFCD00829126
Formula :	C8H8I2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WJYYUEQVECTILJ-UHFFFAOYSA-N
M.W :	357.96	Pubchem ID :	2736171
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	61.81
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	3.95
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	4.67
Log Po/w (SILICOS-IT) :	4.68
Consensus Log Po/w :	3.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.99
Solubility :	0.00365 mg/ml ; 0.0000102 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.65
Solubility :	0.0801 mg/ml ; 0.000224 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.03
Solubility :	0.00337 mg/ml ; 0.00000942 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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