Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.05g, 0.1g
- Available purity: >95%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
462631-45-4 / sodium 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-olate
Basic Information
CAS
462631-45-4
Multi CAS
Yes
Molecular Formula
C16H13NAO6
Molecular Weight
324.260000
Exact Mass
324.060982
InChI
InChI=1S/C16H14O6.Na/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13;/h2-6,13,17-19H,7H2,1H3;/q;+1/p-1
InChIKey
VTSVJNMTTDGHQA-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
74.53
TPSA
99.05
LogP / Solubility
WLOGP
-1.11
MLOGP
-0.96
XLogP3
-1.11
Consensus LogP
-1.06
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.09
Class (SILICOS-IT)
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)
-5.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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