1,4-Diiodo-2,3,5,6-tetramethylbenzene

Introduction

CAS No. :	3268-21-1	MDL No. :	MFCD00142554
Formula :	C10H12I2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YSKCEXICRGEWDI-UHFFFAOYSA-N
M.W :	386.01	Pubchem ID :	5182526
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.74
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	4.68
Log Po/w (WLOGP) :	4.13
Log Po/w (MLOGP) :	5.21
Log Po/w (SILICOS-IT) :	5.62
Consensus Log Po/w :	4.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.55
Solubility :	0.00108 mg/ml ; 0.00000281 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.41
Solubility :	0.0151 mg/ml ; 0.0000391 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.000641 mg/ml ; 0.00000166 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.91

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

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