CAS RN: 2095616-82-1
CH7057288
Product Availability
Choose a grade to view its available package options.
12 package records8 with current stock4 grade groups
- Product code: starshine_CAS2095616-82-1
- Purity/Analytical Methods: >99.0%
2095616-82-1 / N-tert-butyl-2-[2-[8-(methanesulfonamido)-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl]ethynyl]-6-methylpyridine-4-carboxamide
Basic Information
CAS
2095616-82-1
Multi CAS
No
Molecular Formula
C32H31N3O5S
Molecular Weight
569.700000
Exact Mass
569.198442
SMILES
CC1=CC(=CC(=N1)C#CC2=CC3=C(C=C2)C4=C(O3)C(C5=C(C4=O)C=CC(=C5)NS(=O)(=O)C)(C)C)C(=O)NC(C)(C)C
InChI
InChI=1S/C32H31N3O5S/c1-18-14-20(30(37)34-31(2,3)4)16-21(33-18)10-8-19-9-12-24-26(15-19)40-29-27(24)28(36)23-13-11-22(35-41(7,38)39)17-25(23)32(29,5)6/h9,11-17,35H,1-7H3,(H,34,37)
InChIKey
DCGOHGQJHJXBGW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
21
Fraction Csp3
0.28
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
158.86
TPSA
118.37
LogP / Solubility
WLOGP
5.31
MLOGP
4.71
XLogP3
5.3
Consensus LogP
5.11
Log S (ESOL)
-6.9
Class (ESOL)
Insoluble
Log S (Ali)
-8.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.13
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
Customers Also Viewed
-
![CAS 2095668-10-1 4-Oxazolecarboxamide, 2-[2-[[2-(1H-benzimidazol-2-yl)ethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]- molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
4-Oxazolecarboxamide, 2-[2-[[2-(1H-benzimidazol-2-yl)ethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-
- CAS RN: 2095668-10-1
- Product Code: starshine_CAS2095668-10-1
- Purity/Analytical method: >99.0%
-
(3S)-7-FLUORO-1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC A
- CAS RN: 2095676-47-2
- Product Code: SSC-099380
-
eIF4A3-IN-2
- CAS RN: 2095677-20-4
- Product Code: starshine_CAS2095677-20-4
- Purity/Analytical method: >99.0%
-
(2S)-2-AMINO-2-(5-FLUORO-3-METHOXYPHENYL)ETHAN-1-OL HYDROCHLORIDE
- CAS RN: 2095692-22-9
- Product Code: starshine_CAS2095692-22-9
- Purity/Analytical method: >99.0%
-
SLV-2436
- CAS RN: 2095704-43-9
- Product Code: starshine_CAS2095704-43-9
- Purity/Analytical method: >99.0%
-
![CAS 2095668-10-1 4-Oxazolecarboxamide, 2-[2-[[2-(1H-benzimidazol-2-yl)ethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2095668-10-1.png)
