CAS RN: 2119605-13-7
Changweikang aldehyde
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260214 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS2119605-13-7
- Purity/Analytical Methods: >99.0%
2119605-13-7 / (1S,4aS,8aS)-1-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
Basic Information
CAS
2119605-13-7
Multi CAS
No
Molecular Formula
C14H22O2
Molecular Weight
222.320000
Exact Mass
222.161980
SMILES
C[C@]12CCCC([C@@H]1CC=C([C@H]2O)C=O)(C)C
InChI
InChI=1S/C14H22O2/c1-13(2)7-4-8-14(3)11(13)6-5-10(9-15)12(14)16/h5,9,11-12,16H,4,6-8H2,1-3H3/t11-,12+,14-/m0/s1
InChIKey
DUFHZZUKVFUDBE-SCRDCRAPSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.79
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64
TPSA
37.3
LogP / Solubility
WLOGP
2.71
MLOGP
2.39
XLogP3
3.3
Consensus LogP
2.8
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
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)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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