2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid

Introduction

CAS No. :	40180-04-9	MDL No. :	MFCD00867339
Formula :	C13H8Cl2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AGHANLSBXUWXTB-UHFFFAOYSA-N
M.W :	331.17	Pubchem ID :	38409
Synonyms :	Tienilic acid;ANP 3624	Chemical Name :	2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.08
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.28
TPSA :	91.84 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) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	4.1
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	4.62
Consensus Log Po/w :	3.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.55
Solubility :	0.00926 mg/ml ; 0.000028 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.73
Solubility :	0.00061 mg/ml ; 0.00000184 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.86
Solubility :	0.00461 mg/ml ; 0.0000139 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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