3-Bromothieno[3,2-c]pyridin-4(5H)-one

Introduction

CAS No. :	799293-83-7	MDL No. :	MFCD14706352
Formula :	C7H4BrNOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AMWQWPCIUPRUFH-UHFFFAOYSA-N
M.W :	230.08	Pubchem ID :	18450796
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.15
TPSA :	61.1 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	3.97
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.248 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.527 mg/ml ; 0.00229 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0423 mg/ml ; 0.000184 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	3260
Hazard Statements:	H314	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