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CAS 27220-59-3 Antimycin A4 molecular structure lightbox
CAS RN: 27220-59-3

Antimycin A4

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260307 2.5mg Confirm by inquiry Inquiry
  • Product code: starshine_CAS27220-59-3
  • Purity/Analytical Methods: >99.0%
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27220-59-3 / [8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate

Standard CAS: 27220-59-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27220-59-3
Multi CAS
No
Molecular Formula
C25H34N2O9
Molecular Weight
506.500000
Exact Mass
506.226431
SMILES
CCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CCC
InChI
InChI=1S/C25H34N2O9/c1-5-7-10-17-22(36-19(29)9-6-2)15(4)35-25(33)20(14(3)34-24(17)32)27-23(31)16-11-8-12-18(21(16)30)26-13-28/h8,11-15,17,20,22,30H,5-7,9-10H2,1-4H3,(H,26,28)(H,27,31)
InChIKey
GYANSQKXOLFAFP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
10
H-bond acceptors
9
H-bond donors
3
Molar refractivity
127.96
TPSA
157.33

LogP / Solubility

WLOGP
2.45
MLOGP
2.2
XLogP3
3.8
Consensus LogP
2.82
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.19
Class (SILICOS-IT)
Insoluble

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)
-4.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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