5-Iodo-1,2,3-trimethylbenzene

Introduction

CAS No. :	41381-34-4	MDL No. :	MFCD27996326
Formula :	C9H11I	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BFHXBVNGIPRSFF-UHFFFAOYSA-N
M.W :	246.09	Pubchem ID :	15738507
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.06
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	4.39
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	4.12
Log Po/w (SILICOS-IT) :	4.19
Consensus Log Po/w :	3.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.58
Solubility :	0.00654 mg/ml ; 0.0000266 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.11
Solubility :	0.0192 mg/ml ; 0.0000782 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.51
Solubility :	0.00752 mg/ml ; 0.0000305 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:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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