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CAS 26295-56-7 N-trifluoroacetyladriamycin molecular structure lightbox
CAS RN: 26295-56-7

N-trifluoroacetyladriamycin

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Batchno.20250827 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS26295-56-7
  • Purity/Analytical Methods: >99.0%
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26295-56-7 / 2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide

Standard CAS: 26295-56-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26295-56-7
Multi CAS
No
Molecular Formula
C29H28F3NO12
Molecular Weight
639.500000
Exact Mass
639.156360
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)CO)O)NC(=O)C(F)(F)F)O
InChI
InChI=1S/C29H28F3NO12/c1-10-22(36)13(33-27(41)29(30,31)32)6-17(44-10)45-15-8-28(42,16(35)9-34)7-12-19(15)26(40)21-20(24(12)38)23(37)11-4-3-5-14(43-2)18(11)25(21)39/h3-5,10,13,15,17,22,34,36,38,40,42H,6-9H2,1-2H3,(H,33,41)/t10-,13-,15-,17-,22+,28-/m0/s1
InChIKey
RQIOYWADAKTIJC-XUKKXQNXSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
12
H-bond donors
6
Molar refractivity
141.76
TPSA
209.15

LogP / Solubility

WLOGP
0.72
MLOGP
0.69
XLogP3
2.6
Consensus LogP
1.34
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.11

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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