Chemoinformaics analysis of 1 H-Benzimidazole
Molecular Weight | 477.684 | nRot | 9 |
Heavy Atom Molecular Weight | 454.5 | nRig | 26 |
Exact Molecular Weight | 477.112 | nRing | 5 |
Solubility: LogS | -5.253 | nHRing | 3 |
Solubility: LogP | 5.807 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 3 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 24 |
No. of Oxygen atom | 0 | No. of Arom Bond | 26 |
nHA | 6 | APOL | 69.6162 |
nHD | 2 | BPOL | 35.0138 |
QED | 0.182 |
Synth | 2.738 |
Natural Product Likeliness | -1.144 |
NR-PPAR-gamma | 0.841 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.896 |
Pgp-sub | 0.945 |
HIA | 0.168 |
CACO-2 | -5.28 |
MDCK | 0.0000239 |
BBB | 0.01 |
PPB | 1.01353 |
VDSS | 1.752 |
FU | 0.00830243 |
CYP1A2-inh | 0.988 |
CYP1A2-sub | 0.555 |
CYP2c19-inh | 0.916 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.964 |
CYP2c9-sub | 0.829 |
CYP2d6-inh | 0.928 |
CYP2d6-sub | 0.92 |
CYP3a4-inh | 0.937 |
CYP3a4-sub | 0.478 |
CL | 4.487 |
T12 | 0.267 |
hERG | 0.037 |
Ames | 0.949 |
ROA | 0.01 |
SkinSen | 0.944 |
Carcinogencity | 0.275 |
EI | 0.749 |
Respiratory | 0.859 |
NR-Aromatase | 0.988 |
Antiviral | Yes |
Prediction | 0.784006 |