N-Benzyloxetan-3-amine oxalate

Introduction

CAS No. :	1956341-96-0	MDL No. :	MFCD28401046
Formula :	C12H15NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FXVRJNNUVWIRMZ-UHFFFAOYSA-N
M.W :	253.25	Pubchem ID :	91667911
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	62.87
TPSA :	95.86 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) :	-8.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	-1.55
Log Po/w (WLOGP) :	0.18
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	0.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.42
Solubility :	97.1 mg/ml ; 0.383 mol/l
Class :	Very soluble
Log S (Ali) :	0.04
Solubility :	280.0 mg/ml ; 1.11 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.166 mg/ml ; 0.000655 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.34

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

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