CAS RN: 75443-99-1
ACLARUBICIN HYDROCHLORIDE
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250718 | 5mg | In stock | Shandong | Inquiry |
- Product code: starshine_CAS75443-99-1
- Purity/Analytical Methods: >99.0%
75443-99-1 / methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride
Basic Information
CAS
75443-99-1
Multi CAS
Yes
Molecular Formula
C42H54CLNO15
Molecular Weight
848.300000
Exact Mass
847.318198
InChI
InChI=1S/C42H53NO15.ClH/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29;/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3;1H/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+;/m0./s1
InChIKey
KUSMIBXCRZTVML-PCCPLWKKSA-N
Computed Properties
Structural Parameters
Heavy atom count
59
Aromatic heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
9
H-bond acceptors
16
H-bond donors
4
Molar refractivity
208.48
TPSA
217.05
LogP / Solubility
WLOGP
3.58
MLOGP
3.23
XLogP3
3.58
Consensus LogP
3.46
Log S (ESOL)
-6.91
Class (ESOL)
Insoluble
Log S (Ali)
-9.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.23
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.35
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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