2-Thiomorpholinoethanol

Introduction

CAS No. :	6007-64-3	MDL No. :	MFCD03840676
Formula :	C6H13NOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QJYGLIBXIXQRHZ-UHFFFAOYSA-N
M.W :	147.24	Pubchem ID :	575659
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.41
TPSA :	48.77 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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	-0.35
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.62
Solubility :	35.2 mg/ml ; 0.239 mol/l
Class :	Very soluble
Log S (Ali) :	-0.58
Solubility :	39.1 mg/ml ; 0.266 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.65
Solubility :	33.0 mg/ml ; 0.224 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:
Precautionary Statements:	P301+P312+P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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