(3-Methyloxetan-3-yl)methanamine

Introduction

CAS No. :	153209-97-3	MDL No. :	MFCD08703640
Formula :	C5H11NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MCPRXSXYXHMCKF-UHFFFAOYSA-N
M.W :	101.15	Pubchem ID :	15789550
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
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 :	27.57
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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	-0.44
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.12
Solubility :	76.0 mg/ml ; 0.752 mol/l
Class :	Very soluble
Log S (Ali) :	0.17
Solubility :	148.0 mg/ml ; 1.46 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	16.2 mg/ml ; 0.16 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:	8,3
Precautionary Statements:	P201-P261-P280-P301+P310-P301+P330+P331-P302+P350-P304+P340-P305+P351+P338-P310	UN#:	2734
Hazard Statements:	H226-H314	Packing Group:	Ⅱ
GHS Pictogram:

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