CAS RN: 180964-26-5
Neuchromenin
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260423 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS180964-26-5
- Purity/Analytical Methods: >99.0%
180964-26-5 / (2S)-8,9-dihydroxy-2-methyl-3,5-dihydro-2H-pyrano[3,2-c]chromen-4-one
Basic Information
CAS
180964-26-5
Multi CAS
No
Molecular Formula
C13H12O5
Molecular Weight
248.230000
Exact Mass
248.068473
SMILES
C[C@H]1CC(=O)C2=C(O1)C3=CC(=C(C=C3OC2)O)O
InChI
InChI=1S/C13H12O5/c1-6-2-9(14)8-5-17-12-4-11(16)10(15)3-7(12)13(8)18-6/h3-4,6,15-16H,2,5H2,1H3/t6-/m0/s1
InChIKey
SGTSJAOFFFAYJH-LURJTMIESA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.31
H-bond acceptors
5
H-bond donors
2
Molar refractivity
62.36
TPSA
75.99
LogP / Solubility
WLOGP
1.58
MLOGP
1.4
XLogP3
0.9
Consensus LogP
1.29
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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