Thiomorpholine

Introduction

CAS No. :	123-90-0	MDL No. :	MFCD00005974
Formula :	C4H9NS	Boiling Point :	-
Linear Structure Formula :	S(C2H4)2NH	InChI Key :	BRNULMACUQOKMR-UHFFFAOYSA-N
M.W :	103.19	Pubchem ID :	67164
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.54
TPSA :	37.33 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	-0.06
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.62
Solubility :	24.8 mg/ml ; 0.241 mol/l
Class :	Very soluble
Log S (Ali) :	-0.56
Solubility :	28.2 mg/ml ; 0.273 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.08
Solubility :	8.64 mg/ml ; 0.0838 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3267
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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