Chemoinformaics analysis of Pyranofoline
Molecular Weight | 353.374 | nRot | 1 |
Heavy Atom Molecular Weight | 334.222 | nRig | 22 |
Exact Molecular Weight | 353.126 | nRing | 4 |
Solubility: LogS | -3.821 | nHRing | 2 |
Solubility: LogP | 4.006 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 6 | APOL | 51.1791 |
nHD | 2 | BPOL | 25.1109 |
QED | 0.656 |
Synth | 3.154 |
Natural Product Likeliness | 2.323 |
NR-PPAR-gamma | 0.851 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.189 |
Pgp-sub | 0 |
HIA | 0.494 |
CACO-2 | -4.801 |
MDCK | 0.0000204 |
BBB | 0.012 |
PPB | 0.978908 |
VDSS | 0.461 |
FU | 0.02876 |
CYP1A2-inh | 0.812 |
CYP1A2-sub | 0.841 |
CYP2c19-inh | 0.466 |
CYP2c19-sub | 0.448 |
CYP2c9-inh | 0.829 |
CYP2c9-sub | 0.894 |
CYP2d6-inh | 0.758 |
CYP2d6-sub | 0.289 |
CYP3a4-inh | 0.491 |
CYP3a4-sub | 0.181 |
CL | 1.497 |
T12 | 0.213 |
hERG | 0.01 |
Ames | 0.648 |
ROA | 0.908 |
SkinSen | 0.428 |
Carcinogencity | 0.904 |
EI | 0.813 |
Respiratory | 0.721 |
NR-Aromatase | 0.719 |
Antiviral | Yes |
Prediction | 0.570578 |