Chemoinformaics analysis of Pratioside A
Molecular Weight | 917.052 | nRot | 8 |
Heavy Atom Molecular Weight | 844.476 | nRig | 48 |
Exact Molecular Weight | 916.467 | nRing | 9 |
Solubility: LogS | -2.735 | nHRing | 5 |
Solubility: LogP | 0.269 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 136 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 64 | No. of Aromatic Carbocycles | 0 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 72 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 45 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 19 | No. of Arom Bond | 0 |
nHA | 19 | APOL | 138.397 |
nHD | 12 | BPOL | 84.3829 |
QED | 0.116 |
Synth | 7.018 |
Natural Product Likeliness | 2.211 |
NR-PPAR-gamma | 0.026 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.913 |
Pgp-sub | 0.655 |
HIA | 0.997 |
CACO-2 | -6.386 |
MDCK | 0.000143394 |
BBB | 0.086 |
PPB | 0.783601 |
VDSS | 0.087 |
FU | 0.0716252 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.633 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.079 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.005 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.088 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.012 |
CL | 0.55 |
T12 | 0.774 |
hERG | 0.246 |
Ames | 0.085 |
ROA | 0.103 |
SkinSen | 0.936 |
Carcinogencity | 0.073 |
EI | 0.006 |
Respiratory | 0.978 |
NR-Aromatase | 0.803 |
Antiviral | Yes |
Prediction | 0.861358 |