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CAS 24502-78-1 ACETYLSHIKONIN molecular structure lightbox
CAS RN: 24502-78-1

ACETYLSHIKONIN

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251207 100mg In stock Shanghai Inquiry
Batchno.20250710 1g In stock Shanghai Inquiry
Batchno.20250217 250mg In stock Shanghai Inquiry
Batchno.20250423 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS24502-78-1
  • Purity/Analytical Methods: >99.0%
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24502-78-1 / [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate

Standard CAS: 24502-78-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24502-78-1
Multi CAS
No
Molecular Formula
C18H18O6
Molecular Weight
330.300000
Exact Mass
330.110338
SMILES
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C
InChI
InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3
InChIKey
WNFXUXZJJKTDOZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.28
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
86.12
TPSA
100.9

LogP / Solubility

WLOGP
2.69
MLOGP
2.38
XLogP3
3.5
Consensus LogP
2.86
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly 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)
-2.82

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
Yes
Synthetic Accessibility
3

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