CAS RN: 216158-34-8
ONO-8711
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.20250108 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS216158-34-8
- Purity/Analytical Methods: >99.0%
216158-34-8 / (Z)-6-[(2R,3S)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
Basic Information
CAS
216158-34-8
Multi CAS
No
Molecular Formula
C22H30ClNO4S
Molecular Weight
440.000000
Exact Mass
439.158407
SMILES
CC1=C(C=CC(=C1)Cl)S(=O)(=O)NC[C@@H]2[C@H](C3CCC2CC3)/C=C\CCCC(=O)O
InChI
InChI=1S/C22H30ClNO4S/c1-15-13-18(23)11-12-21(15)29(27,28)24-14-20-17-9-7-16(8-10-17)19(20)5-3-2-4-6-22(25)26/h3,5,11-13,16-17,19-20,24H,2,4,6-10,14H2,1H3,(H,25,26)/b5-3-/t16?,17?,19-,20-/m0/s1
InChIKey
VVEXPDRCGCQELD-CFDZEDGGSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
2
Molar refractivity
114.43
TPSA
83.47
LogP / Solubility
WLOGP
4.79
MLOGP
4.24
XLogP3
5.2
Consensus LogP
4.74
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.58
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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