CAS RN: 229005-80-5
Tak 799
Product Availability
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8 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250809 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250803 | 100mg | Out of stock | Inquiry | ||
| Batchno.20250702 | 10mg | In stock | Shanghai | Inquiry | |
| Batchno.20260326 | 1mg | In stock | Shanghai | Inquiry | |
| Batchno.20250108 | 250mg | Out of stock | Inquiry | ||
| Batchno.20250422 | 25mg | In stock | Shanghai | Inquiry | |
| Batchno.20250930 | 50mg | In stock | Shanghai | Inquiry | |
| Batchno.20250215 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS229005-80-5
- Purity/Analytical Methods: >99.0%
229005-80-5 / dimethyl-[[4-[[3-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium chloride
Basic Information
CAS
229005-80-5
Multi CAS
No
Molecular Formula
C33H39ClN2O2
Molecular Weight
531.100000
Exact Mass
530.270006
SMILES
CC1=CC=C(C=C1)C2=CC3=C(CCCC(=C3)C(=O)NC4=CC=C(C=C4)C[N+](C)(C)C5CCOCC5)C=C2.[Cl-]
InChI
InChI=1S/C33H38N2O2.ClH/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32;/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3;1H
InChIKey
VDALIBWXVQVFGZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
18
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
152.26
TPSA
38.33
LogP / Solubility
WLOGP
3.78
MLOGP
3.37
XLogP3
3.78
Consensus LogP
3.64
Log S (ESOL)
-5.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.97
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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