CAS RN: 14282-58-7
2,5-Thiophenedicarboxylic acid, 3,4-dihydroxy-
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS14282-58-7
- Purity/Analytical Methods: >99.0%
14282-58-7 / 3,4-dihydroxythiophene-2,5-dicarboxylic acid
Basic Information
CAS
14282-58-7
Multi CAS
No
Molecular Formula
C6H4O6S
Molecular Weight
204.160000
Exact Mass
203.972859
SMILES
C1(=C(SC(=C1O)C(=O)O)C(=O)O)O
InChI
InChI=1S/C6H4O6S/c7-1-2(8)4(6(11)12)13-3(1)5(9)10/h7-8H,(H,9,10)(H,11,12)
InChIKey
YJQSEUFVWQCHCP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
4
Molar refractivity
41.57
TPSA
115.06
LogP / Solubility
WLOGP
0.56
MLOGP
0.49
XLogP3
1.7
Consensus LogP
0.92
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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