(3-Aminooxetan-3-yl)methanol

Introduction

CAS No. :	1305208-37-0	MDL No. :	MFCD20926150
Formula :	C4H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HBGXGFLFLLDTML-UHFFFAOYSA-N
M.W :	103.12	Pubchem ID :	53346589
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	24.22
TPSA :	55.48 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) :	-8.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	-1.89
Log Po/w (WLOGP) :	-1.29
Log Po/w (MLOGP) :	-1.45
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	-0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.78
Solubility :	618.0 mg/ml ; 5.99 mol/l
Class :	Highly soluble
Log S (Ali) :	1.24
Solubility :	1810.0 mg/ml ; 17.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.16
Solubility :	150.0 mg/ml ; 1.46 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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