CAS RN: 53947-89-0
Apterin
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260105 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS53947-89-0
- Purity/Analytical Methods: >99.0%
53947-89-0 / 9-hydroxy-8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one
Basic Information
CAS
53947-89-0
Multi CAS
Yes
Molecular Formula
C20H24O10
Molecular Weight
424.400000
Exact Mass
424.136947
InChI
InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10-,13-,14-,15+,16-,18+,19+/m1/s1
InChIKey
ALEQYOXVXJKFOM-KTZZUYPUSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
10
Fraction Csp3
0.55
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
5
Molar refractivity
100.79
TPSA
159.05
LogP / Solubility
WLOGP
-0.82
MLOGP
-0.69
XLogP3
-0.8
Consensus LogP
-0.77
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
Class (SILICOS-IT)
Moderately soluble
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
No
Log Kp (skin permeation)
-5.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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![CAS 53948-08-6 1,9-Dimethoxy-2-hydroxydibenz[cd,f]indol-4(5H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/53948-08-6.gif)
