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CAS 23452-98-4 1A,1B-DIHOMO PROSTAGLANDIN E1 molecular structure lightbox
CAS RN: 23452-98-4

1A,1B-DIHOMO PROSTAGLANDIN E1

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260425 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS23452-98-4
  • Purity/Analytical Methods: >99.0%
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23452-98-4 / 9-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]nonanoic acid

Standard CAS: 23452-98-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23452-98-4
Multi CAS
No
Molecular Formula
C22H38O5
Molecular Weight
382.500000
Exact Mass
382.271924
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h14-15,17-19,21,23,25H,2-13,16H2,1H3,(H,26,27)/b15-14+/t17-,18+,19+,21+/m0/s1
InChIKey
YMDDELUTDBQEMT-QZCLESEGSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.82
Rotatable bonds
15
H-bond acceptors
4
H-bond donors
3
Molar refractivity
106.47
TPSA
94.83

LogP / Solubility

WLOGP
4.26
MLOGP
3.77
XLogP3
4.3
Consensus LogP
4.11
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.48
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)
-2.03

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
4.5

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