Chemoinformaics analysis of Carbendazim
Molecular Weight | 191.19 | nRot | 1 |
Heavy Atom Molecular Weight | 182.118 | nRig | 12 |
Exact Molecular Weight | 191.069 | nRing | 2 |
Solubility: LogS | -1.829 | nHRing | 1 |
Solubility: LogP | 1.391 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 9 |
No. of Oxygen atom | 2 | No. of Arom Bond | 10 |
nHA | 3 | APOL | 25.9351 |
nHD | 2 | BPOL | 13.9129 |
QED | 0.656 |
Synth | 2.804 |
Natural Product Likeliness | -0.727 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.118 |
HIA | 0.452 |
CACO-2 | -4.558 |
MDCK | 0.0000481 |
BBB | 0.99 |
PPB | 0.428683 |
VDSS | 0.807 |
FU | 0.584585 |
CYP1A2-inh | 0.97 |
CYP1A2-sub | 0.977 |
CYP2c19-inh | 0.257 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.096 |
CYP2c9-sub | 0.064 |
CYP2d6-inh | 0.1 |
CYP2d6-sub | 0.012 |
CYP3a4-inh | 0.1 |
CYP3a4-sub | 0.829 |
CL | 5.92 |
T12 | 0.913 |
hERG | 0.052 |
Ames | 0.97 |
ROA | 0.972 |
SkinSen | 0.636 |
Carcinogencity | 0.946 |
EI | 0.544 |
Respiratory | 0.95 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.720979 |