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CAS 27220-57-1 ANTIMYCIN A2 molecular structure lightbox
CAS RN: 27220-57-1

ANTIMYCIN A2

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260621 500μg In stock Shanghai Inquiry
  • Product code: starshine_CAS27220-57-1
  • Purity/Analytical Methods: >99.0%
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27220-57-1 / [3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate

Standard CAS: 27220-57-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
27220-57-1
Multi CAS
Yes
Molecular Formula
C27H38N2O9
Molecular Weight
534.600000
Exact Mass
534.257731
InChI
InChI=1S/C27H38N2O9/c1-5-7-8-9-12-19-24(38-21(31)11-6-2)17(4)37-27(35)22(16(3)36-26(19)34)29-25(33)18-13-10-14-20(23(18)32)28-15-30/h10,13-17,19,22,24,32H,5-9,11-12H2,1-4H3,(H,28,30)(H,29,33)
InChIKey
LYDAGTPXPZARPR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
12
H-bond acceptors
9
H-bond donors
3
Molar refractivity
137.19
TPSA
157.33

LogP / Solubility

WLOGP
3.23
MLOGP
2.89
XLogP3
4.9
Consensus LogP
3.67
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.26
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
Yes
Log Kp (skin permeation)
-3.68

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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