(Iodomethyl)cyclohexane

Introduction

CAS No. :	5469-33-0	MDL No. :	MFCD06410739
Formula :	C7H13I	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CXHHAWACKSPTFF-UHFFFAOYSA-N
M.W :	224.08	Pubchem ID :	230414
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.61
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	4.77
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	3.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.17
Solubility :	0.0152 mg/ml ; 0.0000679 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.5
Solubility :	0.00707 mg/ml ; 0.0000315 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.469 mg/ml ; 0.00209 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.86

Signal Word:	Danger	Class:
Precautionary Statements:	P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P332+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:
Hazard Statements:	H315-H318-H335-H227	Packing Group:
GHS Pictogram:

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