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CAS 89601-24-1 1-Octadecylpyrrole molecular structure lightbox
CAS RN: 89601-24-1

1-Octadecylpyrrole

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260619 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTO0219
  • Purity/Analytical Methods: >95.0%(GC)
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89601-24-1 / 1-octadecylpyrrole

Standard CAS: 89601-24-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
89601-24-1
Multi CAS
No
Molecular Formula
C22H41N
Molecular Weight
319.600000
Exact Mass
319.323900
InChI
InChI=1S/C22H41N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-23/h18-19,21-22H,2-17,20H2,1H3
InChIKey
BMSMIJNAHWEOBQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
5
Fraction Csp3
0.82
Rotatable bonds
17
H-bond acceptors
1
Molar refractivity
103.98
TPSA
4.93

LogP / Solubility

WLOGP
7.75
MLOGP
6.83
XLogP3
9.4
Consensus LogP
7.99
Log S (ESOL)
-5.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.21
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)
0.83

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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