CAS RN: 103213-60-1
CIS-13-DOCOSENOIC ANHYDRIDE
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS103213-60-1
- Purity/Analytical Methods: >99.0%
103213-60-1 / [(Z)-docos-13-enoyl] (Z)-docos-13-enoate
Docos-13-enoyl Docos-13-enoate | docos-13-enoic anhydride | SCHEMBL3290720
Basic Information
CAS
103213-60-1
Multi CAS
Yes
Molecular Formula
C44H82O3
Molecular Weight
659.100000
Exact Mass
658.626396
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C44H82O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43(45)47-44(46)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-42H2,1-2H3/b19-17-,20-18-
InChIKey
LVWSCSGKAPKSBZ-CLFAGFIQSA-N
Synonyms
Docos-13-enoyl Docos-13-enoate
docos-13-enoic anhydride
SCHEMBL3290720
DTXSID90394622
DB-040429
Computed Properties
Structural Parameters
Heavy atom count
47
Fraction Csp3
0.86
Rotatable bonds
38
H-bond acceptors
3
Molar refractivity
206.94
TPSA
43.37
LogP / Solubility
WLOGP
15.25
MLOGP
13.48
XLogP3
19.2
Consensus LogP
15.98
Log S (ESOL)
-11.03
Class (ESOL)
Insoluble
Log S (Ali)
-15.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.16
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)
4.09
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.
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