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CAS 504-99-4 6-METHYLOCTANOIC ACID molecular structure lightbox
CAS RN: 504-99-4

6-METHYLOCTANOIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250716 50mg / 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS504-99-4
  • Purity/Analytical Methods: >99.0%
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504-99-4 / 6-methyloctanoic acid

Standard CAS: 504-99-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
504-99-4
Multi CAS
Yes
Molecular Formula
C9H18O2
Molecular Weight
158.240000
Exact Mass
158.130680
InChI
InChI=1S/C9H18O2/c1-3-8(2)6-4-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKey
GPOPHQSTNHUENT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.56
TPSA
37.3

LogP / Solubility

WLOGP
2.68
MLOGP
2.35
XLogP3
3
Consensus LogP
2.68
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.63
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)
-1.78

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
2

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