CAS RN: 250691-57-7
salvisyrianone
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250103 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS250691-57-7
- Purity/Analytical Methods: >99.0%
250691-57-7 / 7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione
Basic Information
CAS
250691-57-7
Multi CAS
No
Molecular Formula
C20H24O3
Molecular Weight
312.400000
Exact Mass
312.172545
SMILES
CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCC(=O)C(C)C
InChI
InChI=1S/C20H24O3/c1-11(2)16-10-14-7-6-13(5)15(8-9-17(21)12(3)4)18(14)20(23)19(16)22/h6-7,10-12H,8-9H2,1-5H3
InChIKey
KDNPHTQAHFLSCY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
91.5
TPSA
51.21
LogP / Solubility
WLOGP
3.96
MLOGP
3.5
XLogP3
3.9
Consensus LogP
3.79
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.58
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82
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
No
Synthetic Accessibility
2.5
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