3-Bromothiophene

Introduction

CAS No. :	872-31-1	MDL No. :	MFCD00005464
Formula :	C4H3BrS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XCMISAPCWHTVNG-UHFFFAOYSA-N
M.W :	163.04	Pubchem ID :	13383
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
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 :	32.02
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) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	2.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.124 mg/ml ; 0.000762 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.223 mg/ml ; 0.00137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.506 mg/ml ; 0.0031 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P210-P233-P280-P301+P310-P303+P361+P353-P304+P340+P311-P273	UN#:	1992
Hazard Statements:	H225-H301+H311+H331-H411	Packing Group:	Ⅱ
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