593-71-5|Chloroiodomethane

Introduction

CAS No. :	593-71-5	MDL No. :	MFCD00001078
Formula :	CH2ClI	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PJGJQVRXEUVAFT-UHFFFAOYSA-N
M.W :	176.38	Pubchem ID :	11644
Synonyms :

Physicochemical Properties

Num. heavy atoms :	3
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.68
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	1.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	2.14 mg/ml ; 0.0121 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	11.9 mg/ml ; 0.0676 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	2.5 mg/ml ; 0.0142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.28

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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