![CAS 361441-95-4 Tricyclo[3.3.1.13,7]decane-1-acetonitrile,.alpha.S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/361441-95-4(2).gif)
CAS RN: 361441-95-4
Tricyclo[3.3.1.13,7]decane-1-acetonitrile,.alpha.S)-
- Product code: SSC-143281
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 | Shanghai | Inquiry |
361441-95-4 / (2S)-2-(1-adamantyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetonitrile
Basic Information
CAS
361441-95-4
Multi CAS
Yes
Molecular Formula
C20H26N2O
Molecular Weight
310.400000
Exact Mass
310.204513
InChI
InChI=1S/C20H26N2O/c21-12-19(22-18(13-23)17-4-2-1-3-5-17)20-9-14-6-15(10-20)8-16(7-14)11-20/h1-5,14-16,18-19,22-23H,6-11,13H2/t14?,15?,16?,18-,19+,20?/m0/s1
InChIKey
BRLUMYAYSUWXEL-HESWJOIASA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
89.41
TPSA
56.05
LogP / Solubility
WLOGP
3.42
MLOGP
3.02
XLogP3
3.4
Consensus LogP
3.28
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
8.5
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