CAS RN: 111035-65-5
annonacin
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260625 | 1mg | Confirm by inquiry | Inquiry |
- Product code: starshine_CAS111035-65-5
- Purity/Analytical Methods: >99.0%
111035-65-5 / (2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
SCHEMBL19717677 | AKOS032948891 | F82126
Basic Information
CAS
111035-65-5
Multi CAS
Yes
Molecular Formula
C35H64O7
Molecular Weight
596.900000
Exact Mass
596.465204
SMILES
CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O
InChI
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1
InChIKey
XNODZYPOIPVPRF-CGWDHHCXSA-N
Synonyms
SCHEMBL19717677
AKOS032948891
F82126
Computed Properties
Structural Parameters
Heavy atom count
42
Fraction Csp3
0.91
Rotatable bonds
26
H-bond acceptors
7
H-bond donors
4
Molar refractivity
168.19
TPSA
116.45
LogP / Solubility
WLOGP
7.06
MLOGP
6.26
XLogP3
8.4
Consensus LogP
7.24
Log S (ESOL)
-6.27
Class (ESOL)
Insoluble
Log S (Ali)
-9.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.52
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.35
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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