2,3-Dibromothiophene

Introduction

CAS No. :	3140-93-0	MDL No. :	MFCD00005418
Formula :	C4H2Br2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ATRJNSFQBYKFSM-UHFFFAOYSA-N
M.W :	241.93	Pubchem ID :	76590
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.72
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	4.02
Consensus Log Po/w :	3.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.09
Solubility :	0.0196 mg/ml ; 0.0000808 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.81
Solubility :	0.0377 mg/ml ; 0.000156 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.102 mg/ml ; 0.00042 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.88

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P301+P310-P305+P351+P338	UN#:	1992
Hazard Statements:	H225-H301-H319	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