Bis(diethylthiocarbamoyl) disulfide

Introduction

CAS No. :	97-77-8	MDL No. :	MFCD00009048
Formula :	C10H20N2S4	Boiling Point :	-
Linear Structure Formula :	((CH3CH2)2NCSS)2	InChI Key :	AUZONCFQVSMFAP-UHFFFAOYSA-N
M.W :	296.54	Pubchem ID :	3117
Synonyms :	Tetraethylthiuram disulfide;TETD;Disulfan;Disetil;Dicupral;NSC 25953;NSC 190940	Chemical Name :	Bis(diethylthiocarbamoyl) disulfide

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	9
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.74
TPSA :	121.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.38
Log Po/w (XLOGP3) :	3.88
Log Po/w (WLOGP) :	3.62
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	3.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0877 mg/ml ; 0.000296 mol/l
Class :	Soluble
Log S (Ali) :	-6.12
Solubility :	0.000223 mg/ml ; 0.000000752 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	1.71 mg/ml ; 0.00578 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.25

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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