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CAS 81416-72-0 15-KETE molecular structure lightbox
CAS RN: 81416-72-0

15-KETE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251005 50μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS81416-72-0
  • Purity/Analytical Methods: >99.0%
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81416-72-0 / 15-oxoicosa-5,8,11,13-tetraenoic acid

Standard CAS: 81416-72-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81416-72-0
Multi CAS
Yes
Molecular Formula
C20H30O3
Molecular Weight
318.400000
Exact Mass
318.219495
InChI
InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+
InChIKey
YGJTUEISKATQSM-USWFWKISSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.5
Rotatable bonds
14
H-bond acceptors
2
H-bond donors
1
Molar refractivity
96.43
TPSA
54.37

LogP / Solubility

WLOGP
5.4
MLOGP
4.76
XLogP3
5
Consensus LogP
5.05
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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