CAS RN: 260397-58-8
Dihydroisotanshine II
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251202 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS260397-58-8
- Purity/Analytical Methods: >99.0%
260397-58-8 / (3S)-3,8-dimethyl-2,3-dihydronaphtho[2,1-g][1]benzofuran-4,5-dione
Basic Information
CAS
260397-58-8
Multi CAS
No
Molecular Formula
C18H14O3
Molecular Weight
278.300000
Exact Mass
278.094294
SMILES
C[C@@H]1COC2=C1C(=O)C(=O)C3=C2C4=CC=CC(=C4C=C3)C
InChI
InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)18-14(10(2)8-21-18)17(20)16(13)19/h3-7,10H,8H2,1-2H3/t10-/m1/s1
InChIKey
KWKITVVBQQLHBB-SNVBAGLBSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.22
H-bond acceptors
3
Molar refractivity
80.06
TPSA
43.37
LogP / Solubility
WLOGP
3.29
MLOGP
2.91
XLogP3
3.2
Consensus LogP
3.13
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08
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
3.5
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