1,4-Benzenedithiol

Introduction

CAS No. :	624-39-5	MDL No. :	MFCD00142541
Formula :	C6H6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYLQRHZSKIDFEP-UHFFFAOYSA-N
M.W :	142.24	Pubchem ID :	4691729
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.95
TPSA :	77.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.337 mg/ml ; 0.00237 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.0564 mg/ml ; 0.000397 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.363 mg/ml ; 0.00255 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	9
Precautionary Statements:	P301+P330+P331-P302+P352-P304+P340-P332+P313-P305+P351+P338-P310-P280-P273	UN#:	3335
Hazard Statements:	H315-H318-H335-H302+H312+H332-H410	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine