Methyl 3-aminooxetane-3-carboxylate

Introduction

CAS No. :	1363383-31-6	MDL No. :	MFCD20922764
Formula :	C5H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UPNLQRIRTAHAGA-UHFFFAOYSA-N
M.W :	131.13	Pubchem ID :	72207629
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.15
TPSA :	61.55 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) :	-8.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	-1.31
Log Po/w (WLOGP) :	-1.11
Log Po/w (MLOGP) :	-1.23
Log Po/w (SILICOS-IT) :	-0.03
Consensus Log Po/w :	-0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.3
Solubility :	264.0 mg/ml ; 2.02 mol/l
Class :	Highly soluble
Log S (Ali) :	0.52
Solubility :	430.0 mg/ml ; 3.28 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.12
Solubility :	99.2 mg/ml ; 0.757 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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