CAS RN: 1313738-73-6
2-(3,4-DiMethoxyphenyl)-3-hydroxy-8-Methyl-4H-chroMen-4-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251225 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1313738-73-6
- Purity/Analytical Methods: >99.0%
1313738-73-6 / 2-(3,4-dimethoxyphenyl)-3-hydroxy-8-methylchromen-4-one
Basic Information
CAS
1313738-73-6
Multi CAS
No
Molecular Formula
C18H16O5
Molecular Weight
312.300000
Exact Mass
312.099774
SMILES
CC1=C2C(=CC=C1)C(=O)C(=C(O2)C3=CC(=C(C=C3)OC)OC)O
InChI
InChI=1S/C18H16O5/c1-10-5-4-6-12-15(19)16(20)18(23-17(10)12)11-7-8-13(21-2)14(9-11)22-3/h4-9,20H,1-3H3
InChIKey
JAYFWMSEDRTNCG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
87.43
TPSA
68.9
LogP / Solubility
WLOGP
3.49
MLOGP
3.09
XLogP3
3.3
Consensus LogP
3.29
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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