CAS RN: 517-89-5
Shikonin, analytical reference
Product Availability
Choose a grade to view its available package options.
9 package records9 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260617 | 100mg | In stock | Shanghai, Shandong, Hebei | Inquiry |
| Batchno.20260220 | 1g | In stock | Shanghai, Shandong | Inquiry |
| Batchno.20250319 | 250mg | In stock | Shanghai, Shandong, Guangdong, Chongqing | Inquiry |
| Batchno.20250629 | 25mg | In stock | Shanghai, Shandong, Guangdong, Chongqing, Hebei | Inquiry |
- Product code: LINS818222
517-89-5 / 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione
Basic Information
CAS
517-89-5
Multi CAS
Yes
Molecular Formula
C16H16O5
Molecular Weight
288.290000
Exact Mass
288.099774
InChI
InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1
InChIKey
NEZONWMXZKDMKF-SNVBAGLBSA-N
Physical Properties
Melting Point
147 °C
Density
1.373 g/cu cm
Appearance
White or slightly yellow crystalline powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
76.57
TPSA
94.83
LogP / Solubility
WLOGP
2.12
MLOGP
1.88
XLogP3
3
Consensus LogP
2.33
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
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)
-2.97
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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