1-Chloro-2-iodobenzene

Introduction

CAS No. :	615-41-8	MDL No. :	MFCD00001033
Formula :	C6H4ClI	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MPEOPBCQHNWNFB-UHFFFAOYSA-N
M.W :	238.45	Pubchem ID :	11993
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
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 :	44.17
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) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	3.71
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	3.79
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.21
Solubility :	0.0147 mg/ml ; 0.0000616 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.4
Solubility :	0.0947 mg/ml ; 0.000397 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.97
Solubility :	0.0256 mg/ml ; 0.000107 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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