Chemoinformaics analysis of Pteroside B
Molecular Weight | 380.437 | nRot | 5 |
Heavy Atom Molecular Weight | 352.213 | nRig | 17 |
Exact Molecular Weight | 380.184 | nRing | 3 |
Solubility: LogS | -2.66 | nHRing | 1 |
Solubility: LogP | 1.237 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 57.6842 |
nHD | 4 | BPOL | 32.4298 |
QED | 0.57 |
Synth | 4.172 |
Natural Product Likeliness | 2.339 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.252 |
HIA | 0.741 |
CACO-2 | -5.077 |
MDCK | 0.00000776 |
BBB | 0.156 |
PPB | 0.895365 |
VDSS | 1.593 |
FU | 0.0410405 |
CYP1A2-inh | 0.056 |
CYP1A2-sub | 0.4 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.627 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.105 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.203 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.266 |
CL | 2.785 |
T12 | 0.702 |
hERG | 0.035 |
Ames | 0.596 |
ROA | 0.084 |
SkinSen | 0.339 |
Carcinogencity | 0.282 |
EI | 0.043 |
Respiratory | 0.039 |
NR-Aromatase | 0.33 |
Antiviral | Yes |
Prediction | 0.560409 |