CAS RN: 80717-52-8
1,3,5-tribromo-2,4,6-triethylbenzene
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS80717-52-8
- Purity/Analytical Methods: >99.0%
80717-52-8 / 1,3,5-tribromo-2,4,6-triethylbenzene
Basic Information
CAS
80717-52-8
Multi CAS
Yes
Molecular Formula
C12H15BR3
Molecular Weight
398.960000
Exact Mass
397.870340
InChI
InChI=1S/C12H15Br3/c1-4-7-10(13)8(5-2)12(15)9(6-3)11(7)14/h4-6H2,1-3H3
InChIKey
TTZNUTMDOHJHQM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
Molar refractivity
77.68
TPSA
0.0000
LogP / Solubility
WLOGP
5.66
MLOGP
5.01
XLogP3
6.4
Consensus LogP
5.69
Log S (ESOL)
-5.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.31
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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