Chemoinformaics analysis of Hypericin
Molecular Weight | 504.45 | nRot | 0 |
Heavy Atom Molecular Weight | 488.322 | nRig | 37 |
Exact Molecular Weight | 504.085 | nRing | 8 |
Solubility: LogS | -9.152 | nHRing | 0 |
Solubility: LogP | 7.061 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 8 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 8 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 28 |
No. of Oxygen atom | 8 | No. of Arom Bond | 35 |
nHA | 8 | APOL | 67.1847 |
nHD | 6 | BPOL | 17.7873 |
QED | 0.123 |
Synth | 3.284 |
Natural Product Likeliness | 0.978 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.011 |
Pgp-sub | 0 |
HIA | 0.997 |
CACO-2 | -5.417 |
MDCK | 0.00000408 |
BBB | 0.001 |
PPB | 0.775336 |
VDSS | 0.437 |
FU | 0.254027 |
CYP1A2-inh | 0.737 |
CYP1A2-sub | 0.21 |
CYP2c19-inh | 0.043 |
CYP2c19-sub | 0.041 |
CYP2c9-inh | 0.645 |
CYP2c9-sub | 0.741 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.163 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.007 |
CL | 0.611 |
T12 | 0.311 |
hERG | 0.001 |
Ames | 0.097 |
ROA | 0.02 |
SkinSen | 0.947 |
Carcinogencity | 0.072 |
EI | 0.942 |
Respiratory | 0.044 |
NR-Aromatase | 0.375 |
Antiviral | Yes |
Prediction | 0.68447 |