![CAS 4053-27-4 TETRACYCLO[6.6.2.0(2,7).0(9,14)]HEXADECA-2(7),3,5,9(14),10,12-HEXAEN-15-YLMETHANAMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/4053-27-4.gif)
CAS RN: 4053-27-4
TETRACYCLO[6.6.2.0(2,7).0(9,14)]HEXADECA-2(7),3,5,9(14),10,12-HEXAEN-15-YLMETHANAMINE
- Product code: starshine_CAS4053-27-4
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 | Beijing | Inquiry |
4053-27-4 / 15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethanamine
Basic Information
CAS
4053-27-4
Multi CAS
Yes
Molecular Formula
C17H17N
Molecular Weight
235.320000
Exact Mass
235.136100
InChI
InChI=1S/C17H17N/c18-10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16/h1-8,11,16-17H,9-10,18H2
InChIKey
UWARBRXWIXCVNO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
73.73
TPSA
26.02
LogP / Solubility
WLOGP
3.24
MLOGP
2.86
XLogP3
2.9
Consensus LogP
3
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
