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CAS 1672665-65-4 3-[2-Hydroxy-5-(methylthio)phenyl]propanoic acid molecular structure lightbox
CAS RN: 1672665-65-4

3-[2-Hydroxy-5-(methylthio)phenyl]propanoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251215 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1672665-65-4
  • Purity/Analytical Methods: >99.0%
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1672665-65-4 / 3-(2-hydroxy-5-methylsulfanylphenyl)propanoic acid

Standard CAS: 1672665-65-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1672665-65-4
Multi CAS
No
Molecular Formula
C10H12O3S
Molecular Weight
212.270000
Exact Mass
212.050715
SMILES
CSC1=CC(=C(C=C1)O)CCC(=O)O
InChI
InChI=1S/C10H12O3S/c1-14-8-3-4-9(11)7(6-8)2-5-10(12)13/h3-4,6,11H,2,5H2,1H3,(H,12,13)
InChIKey
HIYWXSVRYJWNHD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
55.84
TPSA
57.53

LogP / Solubility

WLOGP
2.13
MLOGP
1.88
XLogP3
1.8
Consensus LogP
1.94
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble

ADME

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)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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