Chemoinformaics analysis of Pterosin F
Molecular Weight | 236.742 | nRot | 2 |
Heavy Atom Molecular Weight | 219.606 | nRig | 11 |
Exact Molecular Weight | 236.097 | nRing | 2 |
Solubility: LogS | -5.939 | nHRing | 0 |
Solubility: LogP | 4.037 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 37.6975 |
nHD | 0 | BPOL | 18.4325 |
QED | 0.719 |
Synth | 3.245 |
Natural Product Likeliness | 1.67 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.201 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.517 |
MDCK | 0.0000219 |
BBB | 0.514 |
PPB | 0.98146 |
VDSS | 1.492 |
FU | 0.021511 |
CYP1A2-inh | 0.921 |
CYP1A2-sub | 0.932 |
CYP2c19-inh | 0.647 |
CYP2c19-sub | 0.78 |
CYP2c9-inh | 0.311 |
CYP2c9-sub | 0.824 |
CYP2d6-inh | 0.646 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.526 |
CYP3a4-sub | 0.494 |
CL | 7.116 |
T12 | 0.185 |
hERG | 0.025 |
Ames | 0.566 |
ROA | 0.092 |
SkinSen | 0.104 |
Carcinogencity | 0.902 |
EI | 0.173 |
Respiratory | 0.943 |
NR-Aromatase | 0.491 |
Antiviral | Yes |
Prediction | 0.665789 |