CAS RN: 6385-62-2
Purity of Diquat, 100μg/mL, U(%)=2 in ethanol
Product Availability
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2 package records2 with current stock1 grade group
- Product code: LINP808017
6385-62-2 / 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;dibromide;hydrate
Basic Information
CAS
6385-62-2
Multi CAS
Yes
Molecular Formula
C12H14BR2N2O
Molecular Weight
362.060000
Exact Mass
361.945240
InChI
InChI=1S/C12H12N2.2BrH.H2O/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;;;/h1-8H,9-10H2;2*1H;1H2/q+2;;;/p-2
InChIKey
KLJOSQAQZMLLMB-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.17
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.88
TPSA
39.26
LogP / Solubility
WLOGP
-5.87
MLOGP
-5.15
XLogP3
-5.87
Consensus LogP
-5.63
Log S (ESOL)
1.09
Class (ESOL)
Highly soluble
Log S (Ali)
1.71
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.86
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
