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CAS 201608-18-6 Prostaglandin A2-d4 molecular structure lightbox
CAS RN: 201608-18-6

Prostaglandin A2-d4

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250826 100μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS201608-18-6
  • Purity/Analytical Methods: >99.0%
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201608-18-6 / (Z)-3,3,4,4-tetradeuterio-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

Standard CAS: 201608-18-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
201608-18-6
Multi CAS
No
Molecular Formula
C20H30O4
Molecular Weight
338.500000
Exact Mass
338.239516
SMILES
[2H]C([2H])(CC(=O)O)C([2H])([2H])/C=C\C[C@@H]1[C@H](C=CC1=O)/C=C/[C@H](CCCCC)O
InChI
InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1/i5D2,8D2
InChIKey
MYHXHCUNDDAEOZ-IDCRMVQDSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.6
Rotatable bonds
12
H-bond acceptors
3
H-bond donors
2
Molar refractivity
95.66
TPSA
74.6

LogP / Solubility

WLOGP
4.06
MLOGP
3.59
XLogP3
3.6
Consensus LogP
3.75
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.88

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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