3-Oxetanamine

Introduction

CAS No. :	21635-88-1	MDL No. :	MFCD08544363
Formula :	C3H7NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OJEOJUQOECNDND-UHFFFAOYSA-N
M.W :	73.09	Pubchem ID :	9833923
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	18.21
TPSA :	35.25 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) :	-7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	-1.02
Log Po/w (WLOGP) :	-0.66
Log Po/w (MLOGP) :	-1.03
Log Po/w (SILICOS-IT) :	0.4
Consensus Log Po/w :	-0.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.35
Solubility :	163.0 mg/ml ; 2.24 mol/l
Class :	Highly soluble
Log S (Ali) :	0.77
Solubility :	427.0 mg/ml ; 5.85 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.28
Solubility :	138.0 mg/ml ; 1.89 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P210-P280-P301+P310+P330-P305+P351+P338+P310	UN#:	1992
Hazard Statements:	H226-H301-H318	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine