Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
19781-72-7 / henicosan-11-one
Basic Information
CAS
19781-72-7
Multi CAS
No
Molecular Formula
C21H42O
Molecular Weight
310.600000
Exact Mass
310.323566
SMILES
CCCCCCCCCCC(=O)CCCCCCCCCC
InChI
InChI=1S/C21H42O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3
InChIKey
DOACSXJVHDTDSG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.95
Rotatable bonds
18
H-bond acceptors
1
Molar refractivity
99.46
TPSA
17.07
LogP / Solubility
WLOGP
7.62
MLOGP
6.72
XLogP3
9.2
Consensus LogP
7.85
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.16
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
