CAS RN: 5556-23-0
3-Hydroxy-5-phenyl-2-thiophenecarboxylic acid methyl ester
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS5556-23-0
- Purity/Analytical Methods: >99.0%
5556-23-0 / methyl 3-hydroxy-5-phenylthiophene-2-carboxylate
Basic Information
CAS
5556-23-0
Multi CAS
Yes
Molecular Formula
C12H10O3S
Molecular Weight
234.270000
Exact Mass
234.035065
InChI
InChI=1S/C12H10O3S/c1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h2-7,13H,1H3
InChIKey
NFOGATBBXLOEOE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.76
TPSA
46.53
LogP / Solubility
WLOGP
2.91
MLOGP
2.56
XLogP3
3.6
Consensus LogP
3.02
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08
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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