1-Methylpyrrolidine-2-thione

Introduction

CAS No. :	10441-57-3	MDL No. :	MFCD00966332
Formula :	C5H9NS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OQILOJRSIWGQSM-UHFFFAOYSA-N
M.W :	115.20	Pubchem ID :	575447
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.64
TPSA :	35.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	18.3 mg/ml ; 0.159 mol/l
Class :	Very soluble
Log S (Ali) :	-0.7
Solubility :	23.1 mg/ml ; 0.201 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	20.5 mg/ml ; 0.178 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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