CAS RN: 1420877-76-4
oxacyclononadecane-2,19-dione
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1420877-76-4
- Purity/Analytical Methods: >99.0%
1420877-76-4 / oxacyclononadecane-2,19-dione
Basic Information
CAS
1420877-76-4
Multi CAS
No
Molecular Formula
C18H32O3
Molecular Weight
296.400000
Exact Mass
296.235145
SMILES
C1CCCCCCCCC(=O)OC(=O)CCCCCCC1
InChI
InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21-17/h1-16H2
InChIKey
YVSRVPPXZJZGBX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.89
H-bond acceptors
3
Molar refractivity
84.97
TPSA
43.37
LogP / Solubility
WLOGP
5.31
MLOGP
4.69
XLogP3
6.8
Consensus LogP
5.6
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-0.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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