CAS RN: 1219804-81-5
METHYL HEPTADECANOATE-D33
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS1219804-81-5
- Purity/Analytical Methods: >99.0%
1219804-81-5 / methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-tritriacontadeuterioheptadecanoate
Basic Information
CAS
1219804-81-5
Multi CAS
No
Molecular Formula
C18H36O2
Molecular Weight
317.700000
Exact Mass
317.478663
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)OC
InChI
InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3/i1D3,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2,15D2,16D2,17D2
InChIKey
HUEBIMLTDXKIPR-SRIUXHGCSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.94
Rotatable bonds
15
H-bond acceptors
2
Molar refractivity
86.95
TPSA
26.3
LogP / Solubility
WLOGP
6.03
MLOGP
5.32
XLogP3
8.5
Consensus LogP
6.62
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.17
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
1.5
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