Oxetan-3-ylmethanamine

Introduction

CAS No. :	6246-05-5	MDL No. :	MFCD12547197
Formula :	C4H9NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KTHZBRAXOLUNBN-UHFFFAOYSA-N
M.W :	87.12	Pubchem ID :	46840007
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	23.02
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) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	-0.83
Log Po/w (WLOGP) :	-0.41
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	-0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.21
Solubility :	141.0 mg/ml ; 1.62 mol/l
Class :	Highly soluble
Log S (Ali) :	0.57
Solubility :	324.0 mg/ml ; 3.71 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.16
Solubility :	60.0 mg/ml ; 0.689 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:	9
Precautionary Statements:	P280-P305+P351+P338-P310-P403-P273-P501	UN#:	3082
Hazard Statements:	H302-H318-H400	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