CAS RN: 21511-25-1
GERALDOL
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251001 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS21511-25-1
- Purity/Analytical Methods: >99.0%
21511-25-1 / 3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Basic Information
CAS
21511-25-1
Multi CAS
No
Molecular Formula
C16H12O6
Molecular Weight
300.260000
Exact Mass
300.063388
SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O
InChI
InChI=1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3
InChIKey
WRFQRUBJBPLPAM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
79.47
TPSA
100.13
LogP / Solubility
WLOGP
2.59
MLOGP
2.29
XLogP3
2.3
Consensus LogP
2.39
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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