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CAS 128007-31-8 ARVANIL molecular structure lightbox
CAS RN: 128007-31-8

ARVANIL

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Batchno.20260507 5mg / 10mg / 50mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS128007-31-8
  • Purity/Analytical Methods: >99.0%
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128007-31-8 / (5Z,8Z,11Z,14Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]icosa-5,8,11,14-tetraenamide

Standard CAS: 128007-31-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128007-31-8
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)NCC1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C28H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)29-24-25-21-22-26(30)27(23-25)32-2/h7-8,10-11,13-14,16-17,21-23,30H,3-6,9,12,15,18-20,24H2,1-2H3,(H,29,31)/b8-7-,11-10-,14-13-,17-16-
InChIKey
QVLMCRFQGHWOPM-ZKWNWVNESA-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
2
Molar refractivity
134.91
TPSA
58.56

LogP / Solubility

WLOGP
7.16
MLOGP
6.33
XLogP3
7.2
Consensus LogP
6.9
Log S (ESOL)
-6.1
Class (ESOL)
Insoluble
Log S (Ali)
-8.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.5
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)
-0.32

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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