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CAS 21562-57-2 1,11ALPHA,15S-TRIHYDROXY-PROST-13E-EN-9-ONE molecular structure lightbox
CAS RN: 21562-57-2

1,11ALPHA,15S-TRIHYDROXY-PROST-13E-EN-9-ONE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260401 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS21562-57-2
  • Purity/Analytical Methods: >99.0%
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21562-57-2 / (2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one

Standard CAS: 21562-57-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21562-57-2
Multi CAS
No
Molecular Formula
C20H36O4
Molecular Weight
340.500000
Exact Mass
340.261360
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCCO)O)O
InChI
InChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-18,20-22,24H,2-11,14-15H2,1H3/b13-12+/t16-,17+,18+,20+/m0/s1
InChIKey
CMHCOGHTKXUQKW-KOAZGICHSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.85
Rotatable bonds
13
H-bond acceptors
4
H-bond donors
3
Molar refractivity
96.69
TPSA
77.76

LogP / Solubility

WLOGP
3.38
MLOGP
2.99
XLogP3
3.4
Consensus LogP
3.26
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4

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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