2-(4-(Thiophene-2-carbonyl)phenyl)propanoic acid

Introduction

CAS No. :	40828-46-4	MDL No. :	MFCD00079572
Formula :	C14H12O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MDKGKXOCJGEUJW-UHFFFAOYSA-N
M.W :	260.31	Pubchem ID :	5359
Synonyms :	TN-762;NSC 303611;Profenal;Suprofenum;(±)-Suprofen;R 25061	Chemical Name :	2-(4-(Thiophene-2-carbonyl)phenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.14
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.55
TPSA :	82.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	3.99
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0488 mg/ml ; 0.000187 mol/l
Class :	Soluble
Log S (Ali) :	-4.72
Solubility :	0.00495 mg/ml ; 0.000019 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0295 mg/ml ; 0.000114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.97

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	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