158602-36-9 tert-Butyl 3-(2-iodoethyl)azetidine-1-carboxylate

Introduction

CAS No. :	158602-36-9	MDL No. :	MFCD17015919
Formula :	C10H18INO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OGFCVYKPYPPCDL-UHFFFAOYSA-N
M.W :	311.16	Pubchem ID :	19034125
Synonyms :		Chemical Name :	tert-Butyl 3-(2-iodoethyl)azetidine-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.56
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.05
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.198 mg/ml ; 0.000635 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.267 mg/ml ; 0.000858 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.46
Solubility :	1.08 mg/ml ; 0.00348 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.44

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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