Chemoinformaics analysis of (S)-Pterosin K
Molecular Weight | 266.768 | nRot | 3 |
Heavy Atom Molecular Weight | 247.616 | nRig | 11 |
Exact Molecular Weight | 266.107 | nRing | 2 |
Solubility: LogS | -4.152 | nHRing | 0 |
Solubility: LogP | 2.982 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | 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 | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 41.5031 |
nHD | 1 | BPOL | 20.4389 |
QED | 0.855 |
Synth | 3.526 |
Natural Product Likeliness | 1.854 |
NR-PPAR-gamma | 0.057 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.076 |
Pgp-sub | 0.003 |
HIA | 0.007 |
CACO-2 | -4.625 |
MDCK | 0.000014 |
BBB | 0.792 |
PPB | 0.956591 |
VDSS | 1.25 |
FU | 0.0467039 |
CYP1A2-inh | 0.805 |
CYP1A2-sub | 0.812 |
CYP2c19-inh | 0.261 |
CYP2c19-sub | 0.803 |
CYP2c9-inh | 0.11 |
CYP2c9-sub | 0.682 |
CYP2d6-inh | 0.442 |
CYP2d6-sub | 0.822 |
CYP3a4-inh | 0.489 |
CYP3a4-sub | 0.417 |
CL | 7.905 |
T12 | 0.484 |
hERG | 0.015 |
Ames | 0.803 |
ROA | 0.142 |
SkinSen | 0.101 |
Carcinogencity | 0.749 |
EI | 0.026 |
Respiratory | 0.55 |
NR-Aromatase | 0.848 |
Antiviral | Yes |
Prediction | 0.631125 |