CAS RN: 51768-38-8
3-O-Methylellagic acid
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250209 | 1mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS51768-38-8
- Purity/Analytical Methods: >99.0%
51768-38-8 / 6,7,13-trihydroxy-14-methoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Basic Information
CAS
51768-38-8
Multi CAS
No
Molecular Formula
C15H8O8
Molecular Weight
316.220000
Exact Mass
316.021917
InChI
InChI=1S/C15H8O8/c1-21-11-7(17)3-5-9-8-4(15(20)23-13(9)11)2-6(16)10(18)12(8)22-14(5)19/h2-3,16-18H,1H3
InChIKey
FAARLWTXUUQFSN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
8
H-bond donors
3
Molar refractivity
78.76
TPSA
130.34
LogP / Solubility
WLOGP
1.62
MLOGP
1.44
XLogP3
1.4
Consensus LogP
1.49
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
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)
-3.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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- Product Code: starshine_CAS51771-49-4
- Purity/Analytical method: >99.0%
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