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CAS 213126-92-2 (±)5,6-DHET lactone molecular structure lightbox
CAS RN: 213126-92-2

(±)5,6-DHET lactone

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251105 50μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS213126-92-2
  • Purity/Analytical Methods: >99.0%
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213126-92-2 / 6-[(3Z,6Z,9Z)-1-hydroxypentadeca-3,6,9-trienyl]oxan-2-one

Standard CAS: 213126-92-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
213126-92-2
Multi CAS
No
Molecular Formula
C20H32O3
Molecular Weight
320.500000
Exact Mass
320.235145
SMILES
CCCCC/C=C\C/C=C\C/C=C\CC(C1CCCC(=O)O1)O
InChI
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19-16-14-17-20(22)23-19/h6-7,9-10,12-13,18-19,21H,2-5,8,11,14-17H2,1H3/b7-6-,10-9-,13-12-
InChIKey
FVXUUVSFGPLNBJ-QNEBEIHSSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.65
Rotatable bonds
11
H-bond acceptors
3
H-bond donors
1
Molar refractivity
95.15
TPSA
46.53

LogP / Solubility

WLOGP
4.86
MLOGP
4.29
XLogP3
5.3
Consensus LogP
4.82
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.1
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)
-1.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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