2,3,6-Trichloroiodobenzene

Introduction

CAS No. :	38411-20-0	MDL No. :	MFCD13176521
Formula :	C6H2Cl3I	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OQMMMNSQFMXSBX-UHFFFAOYSA-N
M.W :	307.34	Pubchem ID :	10924822
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.19
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	4.39
Log Po/w (WLOGP) :	4.25
Log Po/w (MLOGP) :	4.93
Log Po/w (SILICOS-IT) :	4.75
Consensus Log Po/w :	4.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.96
Solubility :	0.00341 mg/ml ; 0.0000111 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.11
Solubility :	0.024 mg/ml ; 0.0000782 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.18
Solubility :	0.00203 mg/ml ; 0.00000659 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

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

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