6-(Hydroxymethyl)morpholin-3-one

Introduction

CAS No. :	929019-95-4	MDL No. :	MFCD11044016
Formula :	C5H9NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DMELBDGPDOJCTC-UHFFFAOYSA-N
M.W :	131.13	Pubchem ID :	53401946
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.2
TPSA :	58.56 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	-1.42
Log Po/w (WLOGP) :	-1.89
Log Po/w (MLOGP) :	-1.63
Log Po/w (SILICOS-IT) :	0.1
Consensus Log Po/w :	-0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.31
Solubility :	266.0 mg/ml ; 2.03 mol/l
Class :	Highly soluble
Log S (Ali) :	0.69
Solubility :	646.0 mg/ml ; 4.93 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.23
Solubility :	76.7 mg/ml ; 0.585 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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