Chemoinformaics analysis of Bechuanine
Molecular Weight | 371.433 | nRot | 3 |
Heavy Atom Molecular Weight | 346.233 | nRig | 21 |
Exact Molecular Weight | 371.173 | nRing | 4 |
Solubility: LogS | -1.932 | nHRing | 1 |
Solubility: LogP | 2.373 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 56.8498 |
nHD | 2 | BPOL | 31.9982 |
QED | 0.863 |
Synth | 3.282 |
Natural Product Likeliness | 1.669 |
NR-PPAR-gamma | 0.035 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.073 |
Pgp-sub | 0.569 |
HIA | 0.005 |
CACO-2 | -4.866 |
MDCK | 0.0000134 |
BBB | 0.862 |
PPB | 0.881039 |
VDSS | 1.452 |
FU | 0.0941432 |
CYP1A2-inh | 0.195 |
CYP1A2-sub | 0.969 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.87 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.616 |
CYP2d6-inh | 0.038 |
CYP2d6-sub | 0.892 |
CYP3a4-inh | 0.059 |
CYP3a4-sub | 0.914 |
CL | 6.32 |
T12 | 0.527 |
hERG | 0.497 |
Ames | 0.259 |
ROA | 0.243 |
SkinSen | 0.569 |
Carcinogencity | 0.028 |
EI | 0.01 |
Respiratory | 0.867 |
NR-Aromatase | 0.303 |
Antiviral | Yes |
Prediction | 0.646706 |