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CAS 199875-69-9 N-Arachidonoyl Dopamine molecular structure lightbox
CAS RN: 199875-69-9

N-Arachidonoyl Dopamine

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250605 5mg / 25mg / 100mg Confirm by inquiry Shanghai, Shandong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260215 10mg In stock Shanghai, Shandong Inquiry
  • Product code: ICTA3446
  • Purity/Analytical Methods: >98.0%(HPLC)
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199875-69-9 / (5Z,8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-5,8,11,14-tetraenamide

Standard CAS: 199875-69-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
199875-69-9
Multi CAS
No
Molecular Formula
C28H41NO3
Molecular Weight
439.600000
Exact Mass
439.308644
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC1=CC(=C(C=C1)O)O
InChI
InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-,16-15-
InChIKey
MVVPIAAVGAWJNQ-DOFZRALJSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
17
H-bond acceptors
3
H-bond donors
3
Molar refractivity
134.89
TPSA
69.56

LogP / Solubility

WLOGP
6.9
MLOGP
6.1
XLogP3
7.3
Consensus LogP
6.77
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.29
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.5

Drug-likeness / Medicinal Chemistry

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

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