Chemoinformaics analysis of Herpetetrone
Molecular Weight | 730.763 | nRot | 12 |
Heavy Atom Molecular Weight | 688.427 | nRig | 38 |
Exact Molecular Weight | 730.263 | nRing | 7 |
Solubility: LogS | -4.261 | nHRing | 3 |
Solubility: LogP | 3.463 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 95 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 53 | No. of Aromatic Carbocycles | 4 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 40 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 13 | No. of Arom Bond | 24 |
nHA | 13 | APOL | 105.231 |
nHD | 5 | BPOL | 55.1547 |
QED | 0.122 |
Synth | 5.012 |
Natural Product Likeliness | 1.18 |
NR-PPAR-gamma | 0.969 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.979 |
Pgp-sub | 0.681 |
HIA | 0.387 |
CACO-2 | -5.563 |
MDCK | 0.0000154 |
BBB | 0.015 |
PPB | 0.911461 |
VDSS | 0.402 |
FU | 0.0954741 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.885 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.815 |
CYP2c9-inh | 0.486 |
CYP2c9-sub | 0.574 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.345 |
CYP3a4-inh | 0.201 |
CYP3a4-sub | 0.927 |
CL | 4.727 |
T12 | 0.238 |
hERG | 0.071 |
Ames | 0.064 |
ROA | 0.916 |
SkinSen | 0.618 |
Carcinogencity | 0.029 |
EI | 0.027 |
Respiratory | 0.052 |
NR-Aromatase | 0.612 |
Antiviral | Yes |
Prediction | 0.874871 |