Chemoinformaics analysis of Pterygospermin
Molecular Weight | 406.532 | nRot | 4 |
Heavy Atom Molecular Weight | 388.388 | nRig | 28 |
Exact Molecular Weight | 406.081 | nRing | 5 |
Solubility: LogS | -6.052 | nHRing | 2 |
Solubility: LogP | 4.919 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 58.3463 |
nHD | 0 | BPOL | 27.4097 |
QED | 0.559 |
Synth | 4.069 |
Natural Product Likeliness | -0.256 |
NR-PPAR-gamma | 0.055 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.946 |
Pgp-sub | 0 |
HIA | 0.052 |
CACO-2 | -4.797 |
MDCK | 0.0000479 |
BBB | 0.448 |
PPB | 0.979494 |
VDSS | 1.109 |
FU | 0.0363523 |
CYP1A2-inh | 0.234 |
CYP1A2-sub | 0.073 |
CYP2c19-inh | 0.972 |
CYP2c19-sub | 0.828 |
CYP2c9-inh | 0.964 |
CYP2c9-sub | 0.615 |
CYP2d6-inh | 0.814 |
CYP2d6-sub | 0.208 |
CYP3a4-inh | 0.948 |
CYP3a4-sub | 0.912 |
CL | 5.124 |
T12 | 0.236 |
hERG | 0.001 |
Ames | 0.059 |
ROA | 0.78 |
SkinSen | 0.57 |
Carcinogencity | 0.864 |
EI | 0.012 |
Respiratory | 0.685 |
NR-Aromatase | 0.701 |
Antiviral | Yes |
Prediction | 0.761515 |