3-Methyloxetan-3-amine

Introduction

CAS No. :	874473-14-0	MDL No. :	MFCD11111713
Formula :	C4H9NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NQVWMPOQWBDSAI-UHFFFAOYSA-N
M.W :	87.12	Pubchem ID :	46835725
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
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 :	23.06
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) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	-0.84
Log Po/w (WLOGP) :	-0.27
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.15
Solubility :	123.0 mg/ml ; 1.41 mol/l
Class :	Highly soluble
Log S (Ali) :	0.58
Solubility :	331.0 mg/ml ; 3.8 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.36
Solubility :	37.7 mg/ml ; 0.433 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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