CAS RN: 518-41-2
2-(4,5,6-Trihydroxy-3-oxo-3H-xanthen-9-yl)-benzoic acid
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260504 | 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS518-41-2
- Purity/Analytical Methods: >99.0%
518-41-2 / 2-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)benzoic acid
Basic Information
CAS
518-41-2
Multi CAS
Yes
Molecular Formula
C20H12O7
Molecular Weight
364.300000
Exact Mass
364.058303
InChI
InChI=1S/C20H12O7/c21-13-7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(22)17(24)19(12)27-18(11)16(13)23/h1-8,21,23-24H,(H,25,26)
InChIKey
QCGYJIWVJKJCCH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
20
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
4
Molar refractivity
96.5
TPSA
128.2
LogP / Solubility
WLOGP
3.38
MLOGP
2.99
XLogP3
1.9
Consensus LogP
2.76
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.54
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
No
Synthetic Accessibility
3
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