6007-55-2 2-Thiomorpholinoacetic acid

Introduction

CAS No. :	6007-55-2	MDL No. :	MFCD03840685
Formula :	C6H11NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZAWRBDOBSINDEP-UHFFFAOYSA-N
M.W :	161.22	Pubchem ID :	18918024
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.02
TPSA :	65.84 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) :	-8.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	-2.0
Log Po/w (WLOGP) :	-0.26
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	0.61
Consensus Log Po/w :	-0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.55
Solubility :	575.0 mg/ml ; 3.57 mol/l
Class :	Highly soluble
Log S (Ali) :	1.14
Solubility :	2230.0 mg/ml ; 13.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.2
Solubility :	101.0 mg/ml ; 0.625 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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