3-Iodooxetane

Introduction

CAS No. :	26272-85-5	MDL No. :	MFCD08544403
Formula :	C3H5IO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KBEIFKMKVCDETC-UHFFFAOYSA-N
M.W :	183.98	Pubchem ID :	13356686
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.47
TPSA :	9.23 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	0.82
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	5.52 mg/ml ; 0.03 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	42.4 mg/ml ; 0.23 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	12.4 mg/ml ; 0.0676 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Danger	Class:	3
Precautionary Statements:	P242-P261-P264-P271-P280-P304+P340-P305+P351+P338-P312-P363-P370+P378-P403+P233-P501	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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