Benzo[1,2-b:4,5-b']dithiophene-4,8-dione

Introduction

CAS No. :	32281-36-0	MDL No. :	MFCD01927240
Formula :	C10H4O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SIUXRPJYVQQBAF-UHFFFAOYSA-N
M.W :	220.27	Pubchem ID :	288478
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.5
TPSA :	90.62 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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	4.87
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.0605 mg/ml ; 0.000275 mol/l
Class :	Soluble
Log S (Ali) :	-4.46
Solubility :	0.00758 mg/ml ; 0.0000344 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0358 mg/ml ; 0.000163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-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