CAS RN: 160047-56-3
sambutoxin
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.20260407 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS160047-56-3
- Purity/Analytical Methods: >99.0%
160047-56-3 / 3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one
Basic Information
CAS
160047-56-3
Multi CAS
No
Molecular Formula
C28H39NO4
Molecular Weight
453.600000
Exact Mass
453.287909
SMILES
CC[C@H](C)C[C@@H](C)/C=C(\C)/[C@H]1[C@@H](CC[C@H](O1)C2=C(C(=CN(C2=O)C)C3=CC=C(C=C3)O)O)C
InChI
InChI=1S/C28H39NO4/c1-7-17(2)14-18(3)15-20(5)27-19(4)8-13-24(33-27)25-26(31)23(16-29(6)28(25)32)21-9-11-22(30)12-10-21/h9-12,15-19,24,27,30-31H,7-8,13-14H2,1-6H3/b20-15+/t17-,18+,19+,24-,27+/m0/s1
InChIKey
FVYDVAOTXPELMH-SPRAOHHPSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.54
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
133.45
TPSA
71.69
LogP / Solubility
WLOGP
6.34
MLOGP
5.61
XLogP3
5.7
Consensus LogP
5.88
Log S (ESOL)
-6.45
Class (ESOL)
Insoluble
Log S (Ali)
-7.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.71
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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![CAS 160107-14-2 Cytidine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-[(1,1-dimethylethyl)dimethylsilyl]-5-methyl-, 3′-[2-cyanoethyl bis(1-methylethyl)phosphoramidite] (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/160107-14-2.gif)
