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CAS 40980-51-6 pseudomonic acid I molecular structure lightbox
CAS RN: 40980-51-6

pseudomonic acid I

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260501 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS40980-51-6
  • Purity/Analytical Methods: >99.0%
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40980-51-6 / 9-[3-methyl-4-[3,4,5-trihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]but-2-enoyl]oxynonanoic acid

Standard CAS: 40980-51-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
40980-51-6
Multi CAS
Yes
Molecular Formula
C26H44O10
Molecular Weight
516.600000
Exact Mass
516.293448
InChI
InChI=1S/C26H44O10/c1-16(13-22(30)34-11-9-7-5-4-6-8-10-21(28)29)12-19-23(31)25(32)26(33,15-35-19)14-20-24(36-20)17(2)18(3)27/h13,17-20,23-25,27,31-33H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,23-,24-,25-,26+/m0/s1
InChIKey
JGKQAKOVZJHZTF-LHSFDMIQSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.85
Rotatable bonds
16
H-bond acceptors
9
H-bond donors
5
Molar refractivity
130.11
TPSA
166.28

LogP / Solubility

WLOGP
1.71
MLOGP
1.54
XLogP3
2
Consensus LogP
1.75
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.36
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
No
Log Kp (skin permeation)
-4.66

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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