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CAS 2570-68-5 2-METHYL-6-OXO-HEPTANOIC ACID molecular structure lightbox
CAS RN: 2570-68-5

2-METHYL-6-OXO-HEPTANOIC ACID

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260507 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2570-68-5
  • Purity/Analytical Methods: >99.0%
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2570-68-5 / 2-methyl-6-oxoheptanoic acid

Standard CAS: 2570-68-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2570-68-5
Multi CAS
No
Molecular Formula
C8H14O3
Molecular Weight
158.190000
Exact Mass
158.094294
SMILES
CC(CCCC(=O)C)C(=O)O
InChI
InChI=1S/C8H14O3/c1-6(8(10)11)4-3-5-7(2)9/h6H,3-5H2,1-2H3,(H,10,11)
InChIKey
SCTKRNGYRPVNQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.75
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.33
TPSA
54.37

LogP / Solubility

WLOGP
1.47
MLOGP
1.29
XLogP3
0.7
Consensus LogP
1.15
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.51
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)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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