CAS RN: 75513-81-4
cedrin
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250715 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS75513-81-4
- Purity/Analytical Methods: >99.0%
75513-81-4 / (2R,3R)-3,5,7-trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
Basic Information
CAS
75513-81-4
Multi CAS
Yes
Molecular Formula
C16H14O8
Molecular Weight
334.280000
Exact Mass
334.068867
InChI
InChI=1S/C16H14O8/c1-5-7(17)4-10-11(12(5)20)14(22)15(23)16(24-10)6-2-8(18)13(21)9(19)3-6/h2-4,15-21,23H,1H3/t15-,16+/m0/s1
InChIKey
NZRLODDQFPZTPM-JKSUJKDBSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
1
H-bond acceptors
8
H-bond donors
6
Molar refractivity
79.65
TPSA
147.68
LogP / Solubility
WLOGP
1.2
MLOGP
1.07
XLogP3
1.5
Consensus LogP
1.26
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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