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CAS RN: 18018-09-2
1,3-dichloro-2-methylanthraquinone
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260612 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS18018-09-2
- Purity/Analytical Methods: >99.0%
18018-09-2 / 1,3-dichloro-2-methylanthracene-9,10-dione
Basic Information
CAS
18018-09-2
Multi CAS
No
Molecular Formula
C15H8Cl2O2
Molecular Weight
291.100000
Exact Mass
289.990135
SMILES
CC1=C(C=C2C(=C1Cl)C(=O)C3=CC=CC=C3C2=O)Cl
InChI
InChI=1S/C15H8Cl2O2/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6H,1H3
InChIKey
QZKRKMRVWWGTRU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
H-bond acceptors
2
Molar refractivity
74.51
TPSA
34.14
LogP / Solubility
WLOGP
4.08
MLOGP
3.6
XLogP3
4.5
Consensus LogP
4.06
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly 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)
-1.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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