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CAS 126882-76-6 3-Methoxy-5-heneicosylphel molecular structure lightbox
CAS RN: 126882-76-6

3-Methoxy-5-heneicosylphel

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260321 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS126882-76-6
  • Purity/Analytical Methods: >99.0%
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126882-76-6 / 3-henicosyl-5-methoxyphenol

Standard CAS: 126882-76-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126882-76-6
Multi CAS
No
Molecular Formula
C28H50O2
Molecular Weight
418.700000
Exact Mass
418.381081
SMILES
CCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)OC)O
InChI
InChI=1S/C28H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-23-27(29)25-28(24-26)30-2/h23-25,29H,3-22H2,1-2H3
InChIKey
AOJHEUTVUIWPNX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.79
Rotatable bonds
21
H-bond acceptors
2
H-bond donors
1
Molar refractivity
131.76
TPSA
29.46

LogP / Solubility

WLOGP
9.38
MLOGP
8.28
XLogP3
12.6
Consensus LogP
10.09
Log S (ESOL)
-7.1
Class (ESOL)
Insoluble
Log S (Ali)
-9.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.68
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.38

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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