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CAS 22973-19-9 15-KETO PROSTAGLANDIN E1 molecular structure lightbox
CAS RN: 22973-19-9

15-KETO PROSTAGLANDIN E1

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250705 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS22973-19-9
  • Purity/Analytical Methods: >99.0%
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22973-19-9 / 7-[3-hydroxy-5-oxo-2-(3-oxooct-1-enyl)cyclopentyl]heptanoic acid

Standard CAS: 22973-19-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22973-19-9
Multi CAS
No
Molecular Formula
C20H32O5
Molecular Weight
352.500000
Exact Mass
352.224974
SMILES
CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O
InChI
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1
InChIKey
VXPBDCBTMSKCKZ-XQHNHVHJSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.75
Rotatable bonds
13
H-bond acceptors
4
H-bond donors
2
Molar refractivity
96.24
TPSA
91.67

LogP / Solubility

WLOGP
3.68
MLOGP
3.26
XLogP3
3.1
Consensus LogP
3.35
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.57
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)
-2.25

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
4

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