CAS RN: 112018-00-5
Tebufelone
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS112018-00-5
- Purity/Analytical Methods: >99.0%
112018-00-5 / 1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-yn-1-one
Tebufelone | Tebufelona | Tebufelonum
Basic Information
CAS
112018-00-5
Multi CAS
No
Molecular Formula
C20H28O2
Molecular Weight
300.400000
Exact Mass
300.208930
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)CCCC#C
InChI
InChI=1S/C20H28O2/c1-8-9-10-11-17(21)14-12-15(19(2,3)4)18(22)16(13-14)20(5,6)7/h1,12-13,22H,9-11H2,2-7H3
InChIKey
ZHXUEUKVDMWSKV-UHFFFAOYSA-N
Synonyms
Tebufelone
Tebufelona
Tebufelonum
NE 11740
NE-11740
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
92.52
TPSA
37.3
LogP / Solubility
WLOGP
4.97
MLOGP
4.39
XLogP3
5.5
Consensus LogP
4.95
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.22
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.02
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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