287193-01-5 tert-Butyl 3-ethynylazetidine-1-carboxylate

Introduction

CAS No. :	287193-01-5	MDL No. :	MFCD17016080
Formula :	C10H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UENGYBYGCXKNRF-UHFFFAOYSA-N
M.W :	181.23	Pubchem ID :	54349237
Synonyms :		Chemical Name :	tert-Butyl 3-ethynylazetidine-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.75
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	5.07 mg/ml ; 0.028 mol/l
Class :	Very soluble
Log S (Ali) :	-1.47
Solubility :	6.16 mg/ml ; 0.034 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	28.9 mg/ml ; 0.159 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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