CAS RN: 1916476-35-1
4,7-Dibromo-2-(2-ethyl-hexyl)-5,6-difluoro-2H-benzotriazole
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1916476-35-1
- Purity/Analytical Methods: >99.0%
1916476-35-1 / 4,7-dibromo-2-(2-ethylhexyl)-5,6-difluorobenzotriazole
Basic Information
CAS
1916476-35-1
Multi CAS
No
Molecular Formula
C14H17Br2F2N3
Molecular Weight
425.110000
Exact Mass
424.973680
SMILES
CCCCC(CC)CN1N=C2C(=C(C(=C(C2=N1)Br)F)F)Br
InChI
InChI=1S/C14H17Br2F2N3/c1-3-5-6-8(4-2)7-21-19-13-9(15)11(17)12(18)10(16)14(13)20-21/h8H,3-7H2,1-2H3
InChIKey
FDRJVEUKHBUHQI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.57
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
86.15
TPSA
30.71
LogP / Solubility
WLOGP
5.45
MLOGP
4.82
XLogP3
6.3
Consensus LogP
5.52
Log S (ESOL)
-5.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.67
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.44
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
3
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