Chemoinformaics analysis of BERGENIN
Molecular Weight | 328.273 | nRot | 2 |
Heavy Atom Molecular Weight | 312.145 | nRig | 17 |
Exact Molecular Weight | 328.079 | nRing | 3 |
Solubility: LogS | -1.505 | nHRing | 2 |
Solubility: LogP | -0.286 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 41.2667 |
nHD | 5 | BPOL | 22.1273 |
QED | 0.422 |
Synth | 4.089 |
Natural Product Likeliness | 2.626 |
NR-PPAR-gamma | 0.063 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.236 |
HIA | 0.766 |
CACO-2 | -6.191 |
MDCK | 0.0000212 |
BBB | 0.505 |
PPB | 0.334985 |
VDSS | 0.593 |
FU | 0.512094 |
CYP1A2-inh | 0.058 |
CYP1A2-sub | 0.097 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.133 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.247 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.161 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.047 |
CL | 8.395 |
T12 | 0.927 |
hERG | 0.104 |
Ames | 0.224 |
ROA | 0.016 |
SkinSen | 0.202 |
Carcinogencity | 0.048 |
EI | 0.112 |
Respiratory | 0.072 |
NR-Aromatase | 0.031 |
Antiviral | Yes |
Prediction | 0.616692 |