CAS RN: 149934-20-3
(4S,4aS,5aR,12aS)-9-Amino-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide sulfate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260415 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS149934-20-3
- Purity/Analytical Methods: >99.0%
149934-20-3 / (4S,4aS,5aR,12aR)-9-amino-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
Basic Information
CAS
149934-20-3
Multi CAS
No
Molecular Formula
C23H30N4O11S
Molecular Weight
570.600000
Exact Mass
570.163179
SMILES
CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=C(C(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N)N(C)C.OS(=O)(=O)O
InChI
InChI=1S/C23H28N4O7.H2O4S/c1-26(2)12-7-11(24)17(28)14-9(12)5-8-6-10-16(27(3)4)19(30)15(22(25)33)21(32)23(10,34)20(31)13(8)18(14)29;1-5(2,3)4/h7-8,10,16,28-29,32,34H,5-6,24H2,1-4H3,(H2,25,33);(H2,1,2,3,4)/t8-,10-,16-,23-;/m0./s1
InChIKey
NIPQNMFANKZKNK-KBTHSJHISA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
12
H-bond donors
8
Molar refractivity
137.16
TPSA
265.25
LogP / Solubility
WLOGP
-1.04
MLOGP
-0.87
XLogP3
-1.04
Consensus LogP
-0.98
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately 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)
-6.94
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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