CAS RN: 887375-68-0
2,3-Dihydro-5,7-dihydroxy-3-(4-methoxyphenylmethyl)-4H-1-benzopyran-4-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250105 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS887375-68-0
- Purity/Analytical Methods: >99.0%
887375-68-0 / 5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one
Basic Information
CAS
887375-68-0
Multi CAS
Yes
Molecular Formula
C17H16O5
Molecular Weight
300.300000
Exact Mass
300.099774
InChI
InChI=1S/C17H16O5/c1-21-13-4-2-10(3-5-13)6-11-9-22-15-8-12(18)7-14(19)16(15)17(11)20/h2-5,7-8,11,18-19H,6,9H2,1H3
InChIKey
IERGURVELWCYAW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
79.79
TPSA
75.99
LogP / Solubility
WLOGP
2.54
MLOGP
2.25
XLogP3
3.2
Consensus LogP
2.66
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
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)
-2.75
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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