Thiomorpholin-3-one

Introduction

CAS No. :	20196-21-8	MDL No. :	MFCD00152870
Formula :	C4H7NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HBDDRESWUAFAHY-UHFFFAOYSA-N
M.W :	117.17	Pubchem ID :	88402
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.74
TPSA :	54.4 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	-0.01
Log Po/w (WLOGP) :	-0.53
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.56
Solubility :	32.3 mg/ml ; 0.275 mol/l
Class :	Very soluble
Log S (Ali) :	-0.68
Solubility :	24.3 mg/ml ; 0.207 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.99
Solubility :	12.1 mg/ml ; 0.103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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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