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CAS 876476-87-8 Eicosanoic acid, 20-bromo- molecular structure lightbox
CAS RN: 876476-87-8

Eicosanoic acid, 20-bromo-

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250504 10g In stock Shanghai Inquiry
Batchno.20251113 1g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20251203 250mg In stock Shanghai Inquiry
Batchno.20260106 25g In stock Shanghai Inquiry
Batchno.20251225 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS876476-87-8
  • Purity/Analytical Methods: >99.0%
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876476-87-8 / 20-bromoicosanoic acid

Standard CAS: 876476-87-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
876476-87-8
Multi CAS
No
Molecular Formula
C20H39BRO2
Molecular Weight
391.400000
Exact Mass
390.213340
InChI
InChI=1S/C20H39BrO2/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1-19H2,(H,22,23)
InChIKey
XFRBTQMRZOIMKM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.95
Rotatable bonds
19
H-bond acceptors
1
H-bond donors
1
Molar refractivity
104.54
TPSA
37.3

LogP / Solubility

WLOGP
7.49
MLOGP
6.61
XLogP3
7.8
Consensus LogP
7.3
Log S (ESOL)
-5.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.7
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)
0.21

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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