CAS RN: 794586-44-0
13,6-(EPITHIOIMINO)PENTACENE-16-CARBOXYLIC ACID, 6,13-DIHYDRO-, TERT BUTYL ESTER, 15-OXIDE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250509 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS794586-44-0
- Purity/Analytical Methods: >99.0%
794586-44-0 / tert-butyl 23-oxo-23lambda4-thia-24-azahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene-24-carboxylate
Basic Information
CAS
794586-44-0
Multi CAS
No
Molecular Formula
C27H23NO3S
Molecular Weight
441.500000
Exact Mass
441.139865
InChI
InChI=1S/C27H23NO3S/c1-27(2,3)31-26(29)28-24-20-12-16-8-4-6-10-18(16)14-22(20)25(32(28)30)23-15-19-11-7-5-9-17(19)13-21(23)24/h4-15,24-25H,1-3H3
InChIKey
VQUHUWBRYQBGLV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
20
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
127.8
TPSA
46.61
LogP / Solubility
WLOGP
6.4
MLOGP
5.66
XLogP3
5.7
Consensus LogP
5.92
Log S (ESOL)
-7.07
Class (ESOL)
Insoluble
Log S (Ali)
-7.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.84
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7
Customers Also Viewed
-
![CAS 794591-77-8 7-BroMo-3H-pyrido[3,4-d]pyridazin-4-one molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
-
5-Bromo-3-methylpyridine-2-carboxylic acid ethyl ester
- CAS RN: 794592-13-5
- Product Code: SSC-188634
-
-
5-(4-BENZYLOXYPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID
- CAS RN: 795260-68-3
- Product Code: SSC-188661
-
1H-Pyrrole,2-[4-(1,1-dimethylethyl)phenyl]-4-methyl-(9CI)
- CAS RN: 795274-75-8
- Product Code: SSC-188666
-
(1S,1μS,2R,2μR)-2,2μ-Di-tert-butyl-2,3,2μ,3μ-tetrahydro-1H,1μH(1,1μ)biisophosphindolyl
- CAS RN: 795290-34-5
- Product Code: starshine_CAS795290-34-5
- Purity/Analytical method: >99.0%
![CAS 794591-77-8 7-BroMo-3H-pyrido[3,4-d]pyridazin-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/794591-77-8.gif)
![CAS 794592-14-6 3-broMo-8-chloropyrido[2,3-d]pyridazine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/794592-14-6.gif)
![CAS 795274-75-8 1H-Pyrrole,2-[4-(1,1-dimethylethyl)phenyl]-4-methyl-(9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/795274-75-8.gif)
