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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
4181-95-7 / tetracontane
Basic Information
CAS
4181-95-7
Multi CAS
Yes
Molecular Formula
C40H82
Molecular Weight
563.100000
Exact Mass
562.641653
InChI
InChI=1S/C40H82/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
InChIKey
KUPLEGDPSCCPJI-UHFFFAOYSA-N
Physical Properties
Physical Description
White flakes
Computed Properties
Structural Parameters
Heavy atom count
40
Fraction Csp3
1
Rotatable bonds
37
Molar refractivity
186.79
TPSA
0.0000
LogP / Solubility
WLOGP
15.85
MLOGP
13.99
XLogP3
21.3
Consensus LogP
17.05
Log S (ESOL)
-10.87
Class (ESOL)
Insoluble
Log S (Ali)
-15.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.92
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
Yes
Log Kp (skin permeation)
5.1
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
