2-(Dimethylamino)ethanethioamide hydrochloride

Introduction

CAS No. :	27366-72-9	MDL No. :	MFCD00082925
Formula :	C4H11ClN2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OQANDCSWKZVVQI-UHFFFAOYSA-N
M.W :	154.66	Pubchem ID :	13121932
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.7
TPSA :	61.35 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	13.7 mg/ml ; 0.0889 mol/l
Class :	Very soluble
Log S (Ali) :	-1.47
Solubility :	5.21 mg/ml ; 0.0337 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.14
Solubility :	113.0 mg/ml ; 0.729 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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