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CAS 59210-01-4 7-METHYL-6-OXOOCTANOIC ACID molecular structure lightbox
CAS RN: 59210-01-4

7-METHYL-6-OXOOCTANOIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250301 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS59210-01-4
  • Purity/Analytical Methods: >99.0%
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59210-01-4 / 7-methyl-6-oxooctanoic acid

Standard CAS: 59210-01-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
59210-01-4
Multi CAS
No
Molecular Formula
C9H16O3
Molecular Weight
172.220000
Exact Mass
172.109944
InChI
InChI=1S/C9H16O3/c1-7(2)8(10)5-3-4-6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)
InChIKey
OCTWQXZMIOXBML-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.78
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.95
TPSA
54.37

LogP / Solubility

WLOGP
1.86
MLOGP
1.63
XLogP3
1.1
Consensus LogP
1.53
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-2.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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