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CAS 2589-79-9 4-n-Octadecylphenol molecular structure lightbox
CAS RN: 2589-79-9

4-n-Octadecylphenol

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260111 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS2589-79-9
  • Purity/Analytical Methods: >99.0%
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2589-79-9 / 4-octadecylphenol

Standard CAS: 2589-79-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2589-79-9
Multi CAS
No
Molecular Formula
C24H42O
Molecular Weight
346.600000
Exact Mass
346.323566
InChI
InChI=1S/C24H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-24(25)22-20-23/h19-22,25H,2-18H2,1H3
InChIKey
QIZUBPHXHVWGHD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
17
H-bond acceptors
1
H-bond donors
1
Molar refractivity
111.36
TPSA
20.23

LogP / Solubility

WLOGP
8.2
MLOGP
7.23
XLogP3
10.8
Consensus LogP
8.74
Log S (ESOL)
-6.21
Class (ESOL)
Insoluble
Log S (Ali)
-8.32
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
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.99

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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