![CAS 118204-64-1 4H-1-Benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-3-[(4-methoxyphenyl)methyl]-, (R)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/118204-64-1.gif)
CAS RN: 118204-64-1
4H-1-Benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-3-[(4-methoxyphenyl)methyl]-, (R)-
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| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251019 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS118204-64-1
- Purity/Analytical Methods: >99.0%
118204-64-1 / (3R)-3,5,7-trihydroxy-3-[(4-methoxyphenyl)methyl]-2H-chromen-4-one
3,5,7-Trihydroxy-3-(4-methoxybenzyl)chroman-4-one | (S)-2,3-Dihydro-3,5,7-trihydroxy-3-[(4-methoxyphenyl)methyl]-4H-1-benzopyran-4-one | 3,5,7-trihydroxy-3-[(4-methoxyphenyl)methyl]-2H-chromen-4-one
Basic Information
CAS
118204-64-1
Multi CAS
Yes
Molecular Formula
C17H16O6
Molecular Weight
316.300000
Exact Mass
316.094688
SMILES
COC1=CC=C(C=C1)C[C@]2(COC3=CC(=CC(=C3C2=O)O)O)O
InChI
InChI=1S/C17H16O6/c1-22-12-4-2-10(3-5-12)8-17(21)9-23-14-7-11(18)6-13(19)15(14)16(17)20/h2-7,18-19,21H,8-9H2,1H3/t17-/m1/s1
InChIKey
BLSFQQNRFOVLGQ-QGZVFWFLSA-N
Synonyms
3,5,7-Trihydroxy-3-(4-methoxybenzyl)chroman-4-one
(S)-2,3-Dihydro-3,5,7-trihydroxy-3-[(4-methoxyphenyl)methyl]-4H-1-benzopyran-4-one
3,5,7-trihydroxy-3-[(4-methoxyphenyl)methyl]-2H-chromen-4-one
CHEMBL4528720
MFCD31746818
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
81.24
TPSA
96.22
LogP / Solubility
WLOGP
1.66
MLOGP
1.47
XLogP3
2.4
Consensus LogP
1.84
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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