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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
2435-85-0 / 1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene
Basic Information
CAS
2435-85-0
Multi CAS
No
Molecular Formula
C16H26
Molecular Weight
218.380000
Exact Mass
218.203451
SMILES
C1CC2CCC3CCCC4C3C2C(C1)CC4
InChI
InChI=1S/C16H26/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h11-16H,1-10H2
InChIKey
BYBPEZLZCGOWIS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
1
Molar refractivity
67.11
TPSA
0.0000
LogP / Solubility
WLOGP
4.64
MLOGP
4.08
XLogP3
6.3
Consensus LogP
5.01
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
