2-Chloro-1-iodo-3-methylbenzene

Introduction

CAS No. :	116632-40-7	MDL No. :	MFCD06797214
Formula :	C7H6ClI	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BMOXOVSKEZCZDG-UHFFFAOYSA-N
M.W :	252.48	Pubchem ID :	17750948
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.13
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) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	3.56
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	3.91
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.14
Solubility :	0.0182 mg/ml ; 0.0000722 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.25
Solubility :	0.143 mg/ml ; 0.000568 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.36
Solubility :	0.0111 mg/ml ; 0.0000442 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

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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