109-11-5|Morpholin-3-one

Introduction

CAS No. :	109-11-5	MDL No. :	MFCD00631009
Formula :	C4H7NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VSEAAEQOQBMPQF-UHFFFAOYSA-N
M.W :	101.10	Pubchem ID :	66953
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.23
TPSA :	38.33 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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	-0.8
Log Po/w (WLOGP) :	-1.25
Log Po/w (MLOGP) :	-1.19
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	-0.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.04
Solubility :	110.0 mg/ml ; 1.09 mol/l
Class :	Highly soluble
Log S (Ali) :	0.47
Solubility :	301.0 mg/ml ; 2.98 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.59
Solubility :	25.8 mg/ml ; 0.255 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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