Chemoinformaics analysis of Pratenol A
Molecular Weight | 260.245 | nRot | 1 |
Heavy Atom Molecular Weight | 248.149 | nRig | 17 |
Exact Molecular Weight | 260.068 | nRing | 3 |
Solubility: LogS | -2.292 | nHRing | 2 |
Solubility: LogP | 1.633 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | 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 | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 35.3915 |
nHD | 2 | BPOL | 16.3785 |
QED | 0.746 |
Synth | 3.838 |
Natural Product Likeliness | 2.305 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.018 |
CACO-2 | -4.738 |
MDCK | 0.0000206 |
BBB | 0.652 |
PPB | 0.582133 |
VDSS | 1.267 |
FU | 0.370256 |
CYP1A2-inh | 0.751 |
CYP1A2-sub | 0.404 |
CYP2c19-inh | 0.749 |
CYP2c19-sub | 0.258 |
CYP2c9-inh | 0.658 |
CYP2c9-sub | 0.543 |
CYP2d6-inh | 0.63 |
CYP2d6-sub | 0.317 |
CYP3a4-inh | 0.355 |
CYP3a4-sub | 0.462 |
CL | 7.995 |
T12 | 0.916 |
hERG | 0.028 |
Ames | 0.552 |
ROA | 0.592 |
SkinSen | 0.874 |
Carcinogencity | 0.707 |
EI | 0.027 |
Respiratory | 0.474 |
NR-Aromatase | 0.017 |
Antiviral | Yes |
Prediction | 0.587956 |