Chemoinformaics analysis of Buphanisine
Molecular Weight | 285.343 | nRot | 1 |
Heavy Atom Molecular Weight | 266.191 | nRig | 23 |
Exact Molecular Weight | 285.137 | nRing | 5 |
Solubility: LogS | -2.485 | nHRing | 3 |
Solubility: LogP | 1.945 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 44.5651 |
nHD | 0 | BPOL | 25.9789 |
QED | 0.74 |
Synth | 4.872 |
Natural Product Likeliness | 2.423 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.924 |
HIA | 0.003 |
CACO-2 | -4.641 |
MDCK | 0.000027 |
BBB | 0.995 |
PPB | 0.582779 |
VDSS | 3.011 |
FU | 0.313757 |
CYP1A2-inh | 0.443 |
CYP1A2-sub | 0.685 |
CYP2c19-inh | 0.326 |
CYP2c19-sub | 0.878 |
CYP2c9-inh | 0.045 |
CYP2c9-sub | 0.243 |
CYP2d6-inh | 0.966 |
CYP2d6-sub | 0.844 |
CYP3a4-inh | 0.89 |
CYP3a4-sub | 0.744 |
CL | 15.388 |
T12 | 0.331 |
hERG | 0.137 |
Ames | 0.084 |
ROA | 0.407 |
SkinSen | 0.056 |
Carcinogencity | 0.879 |
EI | 0.01 |
Respiratory | 0.819 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.694358 |