CAS RN: 579-13-5

OLIGOMYCIN A

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  • Product code: starshine_CAS579-13-5
  • Purity/Analytical Methods: >99.0%
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579-13-5 / 22-ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione

Standard CAS: 579-13-5 Multi CAS: Yes

Basic Information

CAS
579-13-5
Multi CAS
Yes
Molecular Formula
C45H74O11
Molecular Weight
791.100000
Exact Mass
790.523113
InChI
InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3
InChIKey
MNULEGDCPYONBU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
11
H-bond donors
5
Molar refractivity
214.91
TPSA
180.05

LogP / Solubility

WLOGP
5.88
MLOGP
5.25
XLogP3
7.1
Consensus LogP
6.08
Log S (ESOL)
-8.25
Class (ESOL)
Insoluble
Log S (Ali)
-10.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.04
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.37

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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