Chemoinformaics analysis of gardenin B
Molecular Weight | 358.346 | nRot | 5 |
Heavy Atom Molecular Weight | 340.202 | nRig | 18 |
Exact Molecular Weight | 358.105 | nRing | 3 |
Solubility: LogS | -4.436 | nHRing | 1 |
Solubility: LogP | 3.372 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 49.3463 |
nHD | 1 | BPOL | 27.6057 |
QED | 0.749 |
Synth | 2.386 |
Natural Product Likeliness | 1.096 |
NR-PPAR-gamma | 0.806 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0 |
HIA | 0.012 |
CACO-2 | -4.595 |
MDCK | 0.0000276 |
BBB | 0.017 |
PPB | 0.800038 |
VDSS | 0.915 |
FU | 0.207062 |
CYP1A2-inh | 0.587 |
CYP1A2-sub | 0.975 |
CYP2c19-inh | 0.747 |
CYP2c19-sub | 0.738 |
CYP2c9-inh | 0.863 |
CYP2c9-sub | 0.909 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.897 |
CYP3a4-inh | 0.407 |
CYP3a4-sub | 0.574 |
CL | 3.092 |
T12 | 0.335 |
hERG | 0.218 |
Ames | 0.547 |
ROA | 0.426 |
SkinSen | 0.437 |
Carcinogencity | 0.106 |
EI | 0.093 |
Respiratory | 0.118 |
NR-Aromatase | 0.864 |
Antiviral | Yes |
Prediction | 0.874191 |