Chemoinformaics analysis of BENZACONINE
Molecular Weight | 603.709 | nRot | 8 |
Heavy Atom Molecular Weight | 558.349 | nRig | 31 |
Exact Molecular Weight | 603.304 | nRing | 7 |
Solubility: LogS | -3.495 | nHRing | 1 |
Solubility: LogP | 1.331 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 88 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 45 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 32 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 92.5657 |
nHD | 4 | BPOL | 56.4023 |
QED | 0.3 |
Synth | 7.244 |
Natural Product Likeliness | 2.946 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.995 |
Pgp-sub | 0.943 |
HIA | 0.989 |
CACO-2 | -5.347 |
MDCK | 0.0000845 |
BBB | 0.135 |
PPB | 0.189451 |
VDSS | 1.376 |
FU | 0.543831 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.306 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.694 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.019 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.223 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.206 |
CL | 4.491 |
T12 | 0.007 |
hERG | 0.223 |
Ames | 0.071 |
ROA | 0.843 |
SkinSen | 0.021 |
Carcinogencity | 0.006 |
EI | 0.002 |
Respiratory | 0.954 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.859499 |