CAS RN: 1189974-82-0
MITOXANTRONE-D8
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251207 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1189974-82-0
- Purity/Analytical Methods: >99.0%
1189974-82-0 / 1,4-dihydroxy-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione
mitoxantrone | Mitozantrone | Mitoxanthrone
Basic Information
CAS
1189974-82-0
Multi CAS
Yes
Molecular Formula
C22H28N4O6
Molecular Weight
452.500000
Exact Mass
452.251099
SMILES
[2H]C([2H])(C([2H])([2H])O)NCCNC1=C2C(=C(C=C1)NCCNC([2H])([2H])C([2H])([2H])O)C(=O)C3=C(C=CC(=C3C2=O)O)O
InChI
InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2/i9D2,10D2,11D2,12D2
InChIKey
KKZJGLLVHKMTCM-PMCMNDOISA-N
Synonyms
mitoxantrone
Mitozantrone
Mitoxanthrone
DHAQ
Mitoxantron
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
12
H-bond acceptors
10
H-bond donors
8
Molar refractivity
119.97
TPSA
163.18
LogP / Solubility
WLOGP
-0.14
MLOGP
-0.09
XLogP3
1
Consensus LogP
0.26
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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