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CAS 156779-05-4 OCTANOIC-8,8,8-D3 ACID molecular structure lightbox
CAS RN: 156779-05-4

OCTANOIC-8,8,8-D3 ACID

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250309 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS156779-05-4
  • Purity/Analytical Methods: >99.0%
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156779-05-4 / 8,8,8-trideuteriooctanoic acid

Standard CAS: 156779-05-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
156779-05-4
Multi CAS
No
Molecular Formula
C8H16O2
Molecular Weight
147.230000
Exact Mass
147.133860
SMILES
[2H]C([2H])([2H])CCCCCCC(=O)O
InChI
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/i1D3
InChIKey
WWZKQHOCKIZLMA-FIBGUPNXSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.88
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
41.01
TPSA
37.3

LogP / Solubility

WLOGP
2.43
MLOGP
2.13
XLogP3
3
Consensus LogP
2.52
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.34
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)
-1.87

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

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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