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CAS 56985-40-1 U-46619 molecular structure lightbox
CAS RN: 56985-40-1

U-46619

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260409 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS56985-40-1
  • Purity/Analytical Methods: >99.0%
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56985-40-1 / 7-[6-(3-hydroxyoct-1-enyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

Standard CAS: 56985-40-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
56985-40-1
Multi CAS
Yes
Molecular Formula
C21H34O4
Molecular Weight
350.500000
Exact Mass
350.245710
InChI
InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17+,18+,19-,20-/m1/s1
InChIKey
LQANGKSBLPMBTJ-BRSNVKEHSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.76
Rotatable bonds
12
H-bond acceptors
3
H-bond donors
2
Molar refractivity
99.36
TPSA
66.76

LogP / Solubility

WLOGP
4.34
MLOGP
3.83
XLogP3
3.9
Consensus LogP
4.02
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.98
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
Yes
Log Kp (skin permeation)
-1.78

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
7

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