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CAS RN: 380574-08-3
2-TERT-BUTYL-4-THIOPHEN-2-YLMETHYLENE-1,2,3,4-TETRAHYDRO-ACRIDINE-9-CARBOXYLIC ACID
- Product code: SSC-145549
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
380574-08-3 / 2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylic acid
Basic Information
CAS
380574-08-3
Multi CAS
Yes
Molecular Formula
C23H23NO2S
Molecular Weight
377.500000
Exact Mass
377.144950
InChI
InChI=1S/C23H23NO2S/c1-23(2,3)15-11-14(12-16-7-6-10-27-16)21-18(13-15)20(22(25)26)17-8-4-5-9-19(17)24-21/h4-10,12,15H,11,13H2,1-3H3,(H,25,26)/b14-12-
InChIKey
MXAVFUOLNGHXQN-OWBHPGMISA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
112.16
TPSA
50.19
LogP / Solubility
WLOGP
6.14
MLOGP
5.43
XLogP3
5.6
Consensus LogP
5.72
Log S (ESOL)
-6.33
Class (ESOL)
Insoluble
Log S (Ali)
-7.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.45
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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