Chemoinformaics analysis of Pterosin Y
Molecular Weight | 280.32 | nRot | 4 |
Heavy Atom Molecular Weight | 260.16 | nRig | 11 |
Exact Molecular Weight | 280.131 | nRing | 2 |
Solubility: LogS | -2.328 | nHRing | 0 |
Solubility: LogP | 0.179 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | 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 | 42.3959 |
nHD | 4 | BPOL | 20.9321 |
QED | 0.599 |
Synth | 4.303 |
Natural Product Likeliness | 1.478 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.415 |
HIA | 0.862 |
CACO-2 | -5.032 |
MDCK | 0.0000527 |
BBB | 0.523 |
PPB | 0.35072 |
VDSS | 1.125 |
FU | 0.602727 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.087 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.74 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.19 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.154 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.184 |
CL | 3.394 |
T12 | 0.48 |
hERG | 0.017 |
Ames | 0.021 |
ROA | 0.022 |
SkinSen | 0.063 |
Carcinogencity | 0.008 |
EI | 0.032 |
Respiratory | 0.757 |
NR-Aromatase | 0.548 |
Antiviral | Yes |
Prediction | 0.709067 |