882402-12-2 Oxetan-2-ylmethanamine

Introduction

CAS No. :	882402-12-2	MDL No. :	MFCD17214171
Formula :	C4H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QDEFNAHLCTUWAH-UHFFFAOYSA-N
M.W :	87.12	Pubchem ID :	20293931
Synonyms :		Chemical Name :	Oxetan-2-ylmethanamine

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) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	-0.66
Log Po/w (WLOGP) :	-0.27
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.1
Solubility :	110.0 mg/ml ; 1.26 mol/l
Class :	Highly soluble
Log S (Ali) :	0.39
Solubility :	216.0 mg/ml ; 2.47 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 :	1.37

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	2735
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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