Sodium Dimethyldithiocarbamate Dihydrate

Introduction

CAS No. :	72140-17-1	MDL No. :	MFCD00150729
Formula :	C3H10NNaO2S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NQVBYQPOGVWUPK-UHFFFAOYSA-M
M.W :	179.24	Pubchem ID :	23693613
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.63
TPSA :	53.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.77
Log Po/w (XLOGP3) :	-0.04
Log Po/w (WLOGP) :	0.25
Log Po/w (MLOGP) :	-1.66
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	-2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	24.7 mg/ml ; 0.138 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	41.1 mg/ml ; 0.229 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.21
Solubility :	112.0 mg/ml ; 0.622 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312	UN#:	3077
Hazard Statements:	H302-H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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