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CAS 87081-36-5 LEPTOMYCIN A molecular structure lightbox
CAS RN: 87081-36-5

LEPTOMYCIN A

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Batchno.20260411 1mg Out of stock Inquiry
  • Product code: starshine_CAS87081-36-5
  • Purity/Analytical Methods: >99.0%
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87081-36-5 / 6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoic acid

Standard CAS: 87081-36-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
87081-36-5
Multi CAS
Yes
Molecular Formula
C32H46O6
Molecular Weight
526.700000
Exact Mass
526.329439
InChI
InChI=1S/C32H46O6/c1-20(16-22(3)12-14-28-24(5)13-15-30(35)38-28)10-9-11-21(2)17-25(6)31(36)27(8)32(37)26(7)18-23(4)19-29(33)34/h9,11-17,19-20,24-28,32,37H,10,18H2,1-8H3,(H,33,34)
InChIKey
QECBVZBMGUAZDL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Fraction Csp3
0.53
Rotatable bonds
14
H-bond acceptors
5
H-bond donors
2
Molar refractivity
152.27
TPSA
100.9

LogP / Solubility

WLOGP
6.39
MLOGP
5.67
XLogP3
7.4
Consensus LogP
6.49
Log S (ESOL)
-6.21
Class (ESOL)
Insoluble
Log S (Ali)
-8.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.07
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.39

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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