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CAS 1002100-44-8 Oleoyl Serotonin molecular structure lightbox
CAS RN: 1002100-44-8

Oleoyl Serotonin

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251006 10mg / 50mg / 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1002100-44-8
  • Purity/Analytical Methods: >99.0%
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1002100-44-8 / (Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadec-9-enamide

Oleoyl Serotonin | (9Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadec-9-enamide | Oleoylserotonin

Standard CAS: 1002100-44-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1002100-44-8
Multi CAS
Yes
Molecular Formula
C28H44N2O2
Molecular Weight
440.700000
Exact Mass
440.340279
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O
InChI
InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h9-10,18-19,22-23,30-31H,2-8,11-17,20-21H2,1H3,(H,29,32)/b10-9-
InChIKey
LCQKHZYXPCLVBI-KTKRTIGZSA-N
Synonyms
Oleoyl Serotonin (9Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadec-9-enamide Oleoylserotonin (Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadec-9-enamide N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]-9Z-octadecenamide

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
9
Fraction Csp3
0.61
Rotatable bonds
18
H-bond acceptors
2
H-bond donors
3
Molar refractivity
136.13
TPSA
65.12

LogP / Solubility

WLOGP
7.57
MLOGP
6.69
XLogP3
7.9
Consensus LogP
7.39
Log S (ESOL)
-6.36
Class (ESOL)
Insoluble
Log S (Ali)
-8.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.97
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)
-0.03

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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