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CAS 110267-81-7 Amrubicin molecular structure lightbox
CAS RN: 110267-81-7

Amrubicin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260622 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS110267-81-7
  • Purity/Analytical Methods: >99.0%
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110267-81-7 / (7S,9S)-9-acetyl-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione

Standard CAS: 110267-81-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
110267-81-7
Multi CAS
Yes
Molecular Formula
C25H25NO9
Molecular Weight
483.500000
Exact Mass
483.152931
SMILES
CC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=CC=CC=C4C3=O)O)O[C@H]5C[C@@H]([C@@H](CO5)O)O)N
InChI
InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16-,17-,25-/m0/s1
InChIKey
VJZITPJGSQKZMX-XDPRQOKASA-N

Physical Properties

Melting Point
172-174

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
5
Molar refractivity
119.2
TPSA
176.61

LogP / Solubility

WLOGP
0.63
MLOGP
0.59
XLogP3
0.9
Consensus LogP
0.71
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-5.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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