Chemoinformaics analysis of Herpetetradione
Molecular Weight | 746.762 | nRot | 14 |
Heavy Atom Molecular Weight | 704.426 | nRig | 35 |
Exact Molecular Weight | 746.257 | nRing | 6 |
Solubility: LogS | -4.212 | nHRing | 2 |
Solubility: LogP | 2.698 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 96 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 4 |
nHetero | 14 | 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 | 14 | No. of Arom Bond | 24 |
nHA | 14 | APOL | 106.033 |
nHD | 6 | BPOL | 54.2867 |
QED | 0.098 |
Synth | 4.916 |
Natural Product Likeliness | 0.643 |
NR-PPAR-gamma | 0.976 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.909 |
Pgp-sub | 0.212 |
HIA | 0.924 |
CACO-2 | -5.868 |
MDCK | 0.0000113 |
BBB | 0.009 |
PPB | 0.927709 |
VDSS | 0.415 |
FU | 0.0747609 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.93 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.537 |
CYP2c9-inh | 0.544 |
CYP2c9-sub | 0.599 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.27 |
CYP3a4-inh | 0.292 |
CYP3a4-sub | 0.879 |
CL | 4.354 |
T12 | 0.506 |
hERG | 0.042 |
Ames | 0.058 |
ROA | 0.973 |
SkinSen | 0.24 |
Carcinogencity | 0.032 |
EI | 0.037 |
Respiratory | 0.012 |
NR-Aromatase | 0.742 |
Antiviral | Yes |
Prediction | 0.857783 |