CAS RN: 103560-62-9
4-ONE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260418 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS103560-62-9
- Purity/Analytical Methods: >99.0%
103560-62-9 / (E)-4-oxonon-2-enal
4-Hydroxy-2,3-nonadienal | 4-Oxo-2(E)-nonenal-d3 | SCHEMBL437815
Basic Information
CAS
103560-62-9
Multi CAS
Yes
Molecular Formula
C9H14O2
Molecular Weight
154.210000
Exact Mass
154.099380
SMILES
CCCCCC(=O)/C=C/C=O
InChI
InChI=1S/C9H14O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-8H,2-4,6H2,1H3/b7-5+
InChIKey
SEPPVOUBHWNCAW-FNORWQNLSA-N
Synonyms
4-Hydroxy-2,3-nonadienal
4-Oxo-2(E)-nonenal-d3
SCHEMBL437815
NCC40091
PD025815
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.56
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
44.35
TPSA
34.14
LogP / Solubility
WLOGP
1.89
MLOGP
1.66
XLogP3
1.6
Consensus LogP
1.72
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
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)
-2.32
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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