CAS RN: 176665-09-1
2-PENTADECYL-4,4-DIMETHYL-2-OXAZOLIN-5-ONE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS176665-09-1
- Purity/Analytical Methods: >99.0%
176665-09-1 / 4,4-dimethyl-2-pentadecyl-1,3-oxazol-5-one
Basic Information
CAS
176665-09-1
Multi CAS
No
Molecular Formula
C20H37NO2
Molecular Weight
323.500000
Exact Mass
323.282429
SMILES
CCCCCCCCCCCCCCCC1=NC(C(=O)O1)(C)C
InChI
InChI=1S/C20H37NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-20(2,3)19(22)23-18/h4-17H2,1-3H3
InChIKey
ILGXDNNGIIKCHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.9
Rotatable bonds
14
H-bond acceptors
3
Molar refractivity
97.92
TPSA
38.66
LogP / Solubility
WLOGP
6.2
MLOGP
5.47
XLogP3
7.7
Consensus LogP
6.46
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.59
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.29
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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