tert-Butyl 3-iodoazetidine-1-carboxylate

Introduction

CAS No. :	254454-54-1	MDL No. :	MFCD09752821
Formula :	C8H14INO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XPDIKRMPZNLBAC-UHFFFAOYSA-N
M.W :	283.11	Pubchem ID :	11000522
Synonyms :		Chemical Name :	tert-Butyl 3-iodoazetidine-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.94
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.731 mg/ml ; 0.00258 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	2.09 mg/ml ; 0.00737 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	6.17 mg/ml ; 0.0218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P271-P280-P261-P302+P352-P305+P351+P338-P304+P340-P312-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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