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CAS 121569-61-7 ANTIBIOTIC UCN-02 molecular structure lightbox
CAS RN: 121569-61-7

ANTIBIOTIC UCN-02

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250123 500μg / 1mg / 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS121569-61-7
  • Purity/Analytical Methods: >99.0%
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121569-61-7 / 18-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

Standard CAS: 121569-61-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121569-61-7
Multi CAS
No
Molecular Formula
C28H26N4O4
Molecular Weight
482.500000
Exact Mass
482.195405
SMILES
CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C(NC6=O)O)NC)OC
InChI
InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27+,28+/m1/s1
InChIKey
PBCZSGKMGDDXIJ-KRUBCLEUSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
20
Fraction Csp3
0.32
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
3
Molar refractivity
136.9
TPSA
89.68

LogP / Solubility

WLOGP
3.84
MLOGP
3.42
XLogP3
2.7
Consensus LogP
3.32
Log S (ESOL)
-5.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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