![CAS 117690-79-6 1-[5-ETHYL-2-HYDROXY-4-[[6-METHYL-6-(1H-TETRAZOL-5-YL)HEPTYL]OXY]PHENYL]ETHANONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/117690-79-6.gif)
CAS RN: 117690-79-6
1-[5-ETHYL-2-HYDROXY-4-[[6-METHYL-6-(1H-TETRAZOL-5-YL)HEPTYL]OXY]PHENYL]ETHANONE
Product Availability
Choose a grade to view its available package options.
10 package records9 with current stock2 grade groups
- Product code: starshine_CAS117690-79-6
- Purity/Analytical Methods: >99.0%
117690-79-6 / 1-[5-ethyl-2-hydroxy-4-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone
LY255283 | LY 255283 | LY-255283
Basic Information
CAS
117690-79-6
Multi CAS
Yes
Molecular Formula
C19H28N4O3
Molecular Weight
360.500000
Exact Mass
360.216141
SMILES
CCC1=CC(=C(C=C1OCCCCCC(C)(C)C2=NNN=N2)O)C(=O)C
InChI
InChI=1S/C19H28N4O3/c1-5-14-11-15(13(2)24)16(25)12-17(14)26-10-8-6-7-9-19(3,4)18-20-22-23-21-18/h11-12,25H,5-10H2,1-4H3,(H,20,21,22,23)
InChIKey
WCGXJPFHTHQNJL-UHFFFAOYSA-N
Synonyms
LY255283
LY 255283
LY-255283
H037W1I5AL
DTXSID30151872
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
11
Fraction Csp3
0.58
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
2
Molar refractivity
98.66
TPSA
100.99
LogP / Solubility
WLOGP
3.59
MLOGP
3.18
XLogP3
4.6
Consensus LogP
3.79
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.18
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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