CAS RN: 55124-97-5
METHYL 17-METHYLOCTADECANOATE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS55124-97-5
- Purity/Analytical Methods: >99.0%
55124-97-5 / methyl 17-methyloctadecanoate
Basic Information
CAS
55124-97-5
Multi CAS
Yes
Molecular Formula
C20H40O2
Molecular Weight
312.500000
Exact Mass
312.302831
InChI
InChI=1S/C20H40O2/c1-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20(21)22-3/h19H,4-18H2,1-3H3
InChIKey
MASZVQKLIMRPFY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.95
Rotatable bonds
16
H-bond acceptors
2
Molar refractivity
96.11
TPSA
26.3
LogP / Solubility
WLOGP
6.67
MLOGP
5.88
XLogP3
9.3
Consensus LogP
7.28
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.15
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)
0.11
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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