tert-Butyl 3-(aminomethyl)-3-hydroxyazetidine-1-carboxylate

Introduction

CAS No. :	1008526-71-3	MDL No. :	MFCD17015986
Formula :	C9H18N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NVEHYSKQUSAZBP-UHFFFAOYSA-N
M.W :	202.25	Pubchem ID :	57415900
Synonyms :		Chemical Name :	tert-Butyl 3-(aminomethyl)-3-hydroxyazetidine-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.69
TPSA :	75.79 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) :	-8.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	-0.85
Log Po/w (WLOGP) :	-0.45
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	-0.34
Consensus Log Po/w :	0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.29
Solubility :	103.0 mg/ml ; 0.508 mol/l
Class :	Very soluble
Log S (Ali) :	-0.26
Solubility :	111.0 mg/ml ; 0.549 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.41
Solubility :	78.5 mg/ml ; 0.388 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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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