N-Methyloxetan-3-amine

Introduction

CAS No. :	952182-03-5	MDL No. :	MFCD08544349
Formula :	C4H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JUIXJPRSYHSLHK-UHFFFAOYSA-N
M.W :	87.12	Pubchem ID :	46839993
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 :	23.11
TPSA :	21.26 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	-0.51
Log Po/w (WLOGP) :	-0.4
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.01
Solubility :	88.6 mg/ml ; 1.02 mol/l
Class :	Highly soluble
Log S (Ali) :	0.53
Solubility :	296.0 mg/ml ; 3.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.56
Solubility :	24.3 mg/ml ; 0.279 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
Precautionary Statements:	P210-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310	UN#:	1993
Hazard Statements:	H226-H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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