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CAS 1963-82-2 1,8-DIACETOXYANTHRAQUINONE molecular structure lightbox
CAS RN: 1963-82-2

1,8-DIACETOXYANTHRAQUINONE

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Batchno.20250525 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1963-82-2
  • Purity/Analytical Methods: >99.0%
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1963-82-2 / (8-acetyloxy-9,10-dioxoanthracen-1-yl) acetate

Standard CAS: 1963-82-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1963-82-2
Multi CAS
No
Molecular Formula
C18H12O6
Molecular Weight
324.300000
Exact Mass
324.063388
SMILES
CC(=O)OC1=CC=CC2=C1C(=O)C3=C(C2=O)C=CC=C3OC(=O)C
InChI
InChI=1S/C18H12O6/c1-9(19)23-13-7-3-5-11-15(13)18(22)16-12(17(11)21)6-4-8-14(16)24-10(2)20/h3-8H,1-2H3
InChIKey
BDYRYAFJCKWMGQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
82.37
TPSA
86.74

LogP / Solubility

WLOGP
2.31
MLOGP
2.05
XLogP3
2.4
Consensus LogP
2.25
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
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)
-3.06

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
2.5

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P273, P391, and P501

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