Chemoinformaics analysis of Bergaptol
Molecular Weight | 202.165 | nRot | 0 |
Heavy Atom Molecular Weight | 196.117 | nRig | 14 |
Exact Molecular Weight | 202.027 | nRing | 3 |
Solubility: LogS | -2.834 | nHRing | 2 |
Solubility: LogP | 2.626 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 4 | No. of Arom Bond | 15 |
nHA | 4 | APOL | 25.5788 |
nHD | 1 | BPOL | 10.3592 |
QED | 0.583 |
Synth | 2.1 |
Natural Product Likeliness | 0.548 |
NR-PPAR-gamma | 0.242 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.014 |
Pgp-sub | 0.008 |
HIA | 0.015 |
CACO-2 | -4.767 |
MDCK | 0.0000125 |
BBB | 0.066 |
PPB | 0.988944 |
VDSS | 0.549 |
FU | 0.0116485 |
CYP1A2-inh | 0.951 |
CYP1A2-sub | 0.126 |
CYP2c19-inh | 0.767 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.733 |
CYP2c9-sub | 0.956 |
CYP2d6-inh | 0.741 |
CYP2d6-sub | 0.866 |
CYP3a4-inh | 0.874 |
CYP3a4-sub | 0.187 |
CL | 13.25 |
T12 | 0.919 |
hERG | 0.036 |
Ames | 0.703 |
ROA | 0.874 |
SkinSen | 0.949 |
Carcinogencity | 0.654 |
EI | 0.97 |
Respiratory | 0.33 |
NR-Aromatase | 0.826 |
Antiviral | No |
Prediction | 0.616428 |