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CAS 2980-59-8 IRON STEARATE molecular structure lightbox
CAS RN: 2980-59-8

IRON STEARATE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251124 100g / 500g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2980-59-8
  • Purity/Analytical Methods: >99.0%
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2980-59-8 / iron;octadecanoic acid

Standard CAS: 2980-59-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2980-59-8
Multi CAS
Yes
Molecular Formula
C18H36FEO2
Molecular Weight
340.300000
Exact Mass
340.206466
InChI
InChI=1S/C18H36O2.Fe/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);
InChIKey
PHACENXRVBYYEW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.94
Rotatable bonds
16
H-bond acceptors
1
H-bond donors
1
Molar refractivity
87.18
TPSA
37.3

LogP / Solubility

WLOGP
6.33
MLOGP
5.59
XLogP3
6.33
Consensus LogP
6.08
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.05
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)
-0.3

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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