CAS RN: 20830-81-3
Daunorubicin
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS20830-81-3
- Purity/Analytical Methods: >99.0%
20830-81-3 / (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Basic Information
CAS
20830-81-3
Multi CAS
No
Molecular Formula
C27H29NO10
Molecular Weight
527.500000
Exact Mass
527.179146
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O
InChI
InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
InChIKey
STQGQHZAVUOBTE-VGBVRHCVSA-N
Physical Properties
Melting Point
208-209 °C
208 - 209 °C
Boiling Point
190 °C, decomposes
Physical Description
Anthracycline antibiotic. An anticancer agent.
Thin, red needles; [HSDB]
Solid
Appearance
Reddish needles
Thin, red needles
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
5
Molar refractivity
130.34
TPSA
185.84
LogP / Solubility
WLOGP
1.03
MLOGP
0.94
XLogP3
1.8
Consensus LogP
1.26
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.21
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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