193269-78-2 tert-Butyl 3-aminoazetidine-1-carboxylate

Introduction

CAS No. :	193269-78-2	MDL No. :	MFCD01861753
Formula :	C8H16N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WPGLRFGDZJSQGI-UHFFFAOYSA-N
M.W :	172.22	Pubchem ID :	1516507
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.69
TPSA :	55.56 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	0.01
Log Po/w (WLOGP) :	0.18
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	-0.25
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.72
Solubility :	33.1 mg/ml ; 0.192 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	32.2 mg/ml ; 0.187 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.35
Solubility :	76.6 mg/ml ; 0.445 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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