5-(4-Methoxyphenyl)-3H-1,2-dithiole-3-thione

Introduction

CAS No. :	532-11-6	MDL No. :	MFCD00129751
Formula :	C10H8OS3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KYLIZBIRMBGUOP-UHFFFAOYSA-N
M.W :	240.36	Pubchem ID :	2194
Synonyms :	ADT;Trithio-p-methoxyphenylpropene;Anetholtrithion;SKF 1717;Anetholdithiolthione;Anethole Dithiolthione	Chemical Name :	5-(4-Methoxyphenyl)-3H-1,2-dithiole-3-thione

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.96
TPSA :	97.8 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 :	No
Log Kp (skin permeation) :	-5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	3.82
Log Po/w (WLOGP) :	4.21
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	6.36
Consensus Log Po/w :	3.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0157 mg/ml ; 0.0000651 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.57
Solubility :	0.000648 mg/ml ; 0.0000027 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0184 mg/ml ; 0.0000767 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
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