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CAS 221664-05-7 2,3-DI-NOR-8-ISOPROSTAGLANDIN F2A molecular structure lightbox
CAS RN: 221664-05-7

2,3-DI-NOR-8-ISOPROSTAGLANDIN F2A

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250101 50μg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS221664-05-7
  • Purity/Analytical Methods: >99.0%
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221664-05-7 / (Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoic acid

Standard CAS: 221664-05-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221664-05-7
Multi CAS
No
Molecular Formula
C18H30O5
Molecular Weight
326.400000
Exact Mass
326.209324
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1C/C=C\CC(=O)O)O)O)O
InChI
InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1
InChIKey
IDKLJIUIJUVJNR-JSEKUSAISA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.72
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
4
Molar refractivity
88.91
TPSA
97.99

LogP / Solubility

WLOGP
2.26
MLOGP
2.01
XLogP3
2.1
Consensus LogP
2.12
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-3.1

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
5

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