CAS RN: 1639895-85-4
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- Product code: starshine_CAS1639895-85-4
- Purity/Analytical Methods: >99.0%
1639895-85-4 / 4,5,6,7-tetrabromo-2-(1H-imidazol-2-yl)isoindole-1,3-dione
Basic Information
CAS
1639895-85-4
Multi CAS
No
Molecular Formula
C11H3Br4N3O2
Molecular Weight
528.780000
Exact Mass
528.691780
SMILES
C1=CN=C(N1)N2C(=O)C3=C(C2=O)C(=C(C(=C3Br)Br)Br)Br
InChI
InChI=1S/C11H3Br4N3O2/c12-5-3-4(6(13)8(15)7(5)14)10(20)18(9(3)19)11-16-1-2-17-11/h1-2H,(H,16,17)
InChIKey
ZQXVUBDNHQEMGO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
86.97
TPSA
66.06
LogP / Solubility
WLOGP
4.26
MLOGP
3.79
XLogP3
3.7
Consensus LogP
3.92
Log S (ESOL)
-6.14
Class (ESOL)
Insoluble
Log S (Ali)
-6.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.75
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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