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CAS 130348-94-6 NONANOIC-D17 ACID molecular structure lightbox
CAS RN: 130348-94-6

NONANOIC-D17 ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250604 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS130348-94-6
  • Purity/Analytical Methods: >99.0%
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130348-94-6 / 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecadeuteriononanoic acid

Standard CAS: 130348-94-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130348-94-6
Multi CAS
No
Molecular Formula
C9H18O2
Molecular Weight
175.340000
Exact Mass
175.237384
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O
InChI
InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2
InChIKey
FBUKVWPVBMHYJY-OISRNESJSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
7
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.63
TPSA
37.3

LogP / Solubility

WLOGP
2.82
MLOGP
2.48
XLogP3
3.5
Consensus LogP
2.93
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.87
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)
-1.68

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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