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CAS 199875-71-3 Eicosapentaenoyl Serotonin molecular structure lightbox
CAS RN: 199875-71-3

Eicosapentaenoyl Serotonin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250719 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS199875-71-3
  • Purity/Analytical Methods: >99.0%
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199875-71-3 / (5Z,8Z,11Z,14Z,17Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]icosa-5,8,11,14,17-pentaenamide

Standard CAS: 199875-71-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
199875-71-3
Multi CAS
No
Molecular Formula
C30H40N2O2
Molecular Weight
460.600000
Exact Mass
460.308979
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O
InChI
InChI=1S/C30H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h3-4,6-7,9-10,12-13,15-16,20-21,24-25,32-33H,2,5,8,11,14,17-19,22-23H2,1H3,(H,31,34)
InChIKey
RYPAMQYLBIIZHL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
9
Fraction Csp3
0.37
Rotatable bonds
16
H-bond acceptors
2
H-bond donors
3
Molar refractivity
144.99
TPSA
65.12

LogP / Solubility

WLOGP
7.45
MLOGP
6.59
XLogP3
6.3
Consensus LogP
6.78
Log S (ESOL)
-6.53
Class (ESOL)
Insoluble
Log S (Ali)
-8.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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