4,4'-Thiobisbenzenethiol

Introduction

CAS No. :	19362-77-7	MDL No. :	MFCD00142119
Formula :	C12H10S3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JLLMOYPIVVKFHY-UHFFFAOYSA-N
M.W :	250.40	Pubchem ID :	619483
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.51
TPSA :	102.9 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) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	3.84
Log Po/w (WLOGP) :	4.42
Log Po/w (MLOGP) :	4.95
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	4.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.0134 mg/ml ; 0.0000535 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.7
Solubility :	0.000503 mg/ml ; 0.00000201 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.25
Solubility :	0.0014 mg/ml ; 0.00000561 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312-P305+P351+P338	UN#:	3077
Hazard Statements:	H302-H318-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