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CAS 125564-50-3 2-(8-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid molecular structure lightbox
CAS RN: 125564-50-3

2-(8-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251221 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS125564-50-3
  • Purity/Analytical Methods: >99.0%
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125564-50-3 / 2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetic acid

Standard CAS: 125564-50-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125564-50-3
Multi CAS
No
Molecular Formula
C12H12O3
Molecular Weight
204.220000
Exact Mass
204.078644
SMILES
C1CC2=C(C=C(C=C2)CC(=O)O)C(=O)C1
InChI
InChI=1S/C12H12O3/c13-11-3-1-2-9-5-4-8(6-10(9)11)7-12(14)15/h4-6H,1-3,7H2,(H,14,15)
InChIKey
YKPMPPPPIFOHSF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.05
TPSA
54.37

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
1.5
Consensus LogP
1.65
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
Class (SILICOS-IT)
Moderately 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)
-2.66

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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