Chemoinformaics analysis of PEROVSKONE
Molecular Weight | 450.663 | nRot | 1 |
Heavy Atom Molecular Weight | 408.327 | nRig | 31 |
Exact Molecular Weight | 450.313 | nRing | 7 |
Solubility: LogS | -5.715 | nHRing | 2 |
Solubility: LogP | 7.038 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 80.5113 |
nHD | 0 | BPOL | 46.4747 |
QED | 0.414 |
Synth | 7.037 |
Natural Product Likeliness | 3.023 |
NR-PPAR-gamma | 0.125 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.247 |
Pgp-sub | 0 |
HIA | 0.149 |
CACO-2 | -5.103 |
MDCK | 0.0000145 |
BBB | 0.354 |
PPB | 0.999053 |
VDSS | 2.38 |
FU | 0.0244393 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.814 |
CYP2c19-inh | 0.283 |
CYP2c19-sub | 0.947 |
CYP2c9-inh | 0.289 |
CYP2c9-sub | 0.074 |
CYP2d6-inh | 0.296 |
CYP2d6-sub | 0.108 |
CYP3a4-inh | 0.727 |
CYP3a4-sub | 0.896 |
CL | 9.581 |
T12 | 0.005 |
hERG | 0.033 |
Ames | 0.024 |
ROA | 0.959 |
SkinSen | 0.012 |
Carcinogencity | 0.818 |
EI | 0.021 |
Respiratory | 0.978 |
NR-Aromatase | 0.811 |
Antiviral | Yes |
Prediction | 0.707925 |