2,2-Dithiobis(benzothiazole)

Introduction

CAS No. :	120-78-5	MDL No. :	MFCD00022874
Formula :	C14H8N2S4	Boiling Point :	-
Linear Structure Formula :	(C6H4NCS(S))2	InChI Key :	AFZSMODLJJCVPP-UHFFFAOYSA-N
M.W :	332.49	Pubchem ID :	8447
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.95
TPSA :	132.86 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.34
Log Po/w (XLOGP3) :	5.61
Log Po/w (WLOGP) :	5.71
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	5.92
Consensus Log Po/w :	4.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.9
Solubility :	0.000415 mg/ml ; 0.00000125 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.16
Solubility :	0.00000229 mg/ml ; 0.0000000069 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.25
Solubility :	0.000186 mg/ml ; 0.00000056 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.09

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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