4-Methylthiophene-2-carboxylic acid

Introduction

CAS No. :	14282-78-1	MDL No. :	MFCD00089284
Formula :	C6H6O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YCIVJGQMXZZPAB-UHFFFAOYSA-N
M.W :	142.18	Pubchem ID :	2794584
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.24
TPSA :	65.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	1.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	0.858 mg/ml ; 0.00603 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.212 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.4
Solubility :	5.63 mg/ml ; 0.0396 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
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