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CAS 53319-30-5 8-iso-16-cyclohexyl-tetranor Prostaglandin E2 molecular structure lightbox
CAS RN: 53319-30-5

8-iso-16-cyclohexyl-tetranor Prostaglandin E2

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260617 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS53319-30-5
  • Purity/Analytical Methods: >99.0%
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53319-30-5 / (Z)-7-[(1S,2R,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

Standard CAS: 53319-30-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53319-30-5
Multi CAS
Yes
Molecular Formula
C22H34O5
Molecular Weight
378.500000
Exact Mass
378.240624
InChI
InChI=1S/C22H34O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h1,6,12-13,16-19,21,23,25H,2-5,7-11,14-15H2,(H,26,27)/b6-1-,13-12+/t17-,18+,19-,21-/m1/s1
InChIKey
WVYOVLOAXIHCDB-SSPFYIBPSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.73
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
3
Molar refractivity
104.19
TPSA
94.83

LogP / Solubility

WLOGP
3.64
MLOGP
3.23
XLogP3
3.6
Consensus LogP
3.49
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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