Chemoinformaics analysis of Ochropposine
Molecular Weight | 411.478 | nRot | 3 |
Heavy Atom Molecular Weight | 384.262 | nRig | 26 |
Exact Molecular Weight | 411.191 | nRing | 5 |
Solubility: LogS | -3.342 | nHRing | 4 |
Solubility: LogP | 3.349 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 5 | No. of Arom Bond | 10 |
nHA | 5 | APOL | 62.6234 |
nHD | 1 | BPOL | 37.1786 |
QED | 0.621 |
Synth | 4.404 |
Natural Product Likeliness | 1.19 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.121 |
Pgp-sub | 0.939 |
HIA | 0.008 |
CACO-2 | -5.252 |
MDCK | 0.0000277 |
BBB | 0.981 |
PPB | 0.790294 |
VDSS | 1.473 |
FU | 0.215897 |
CYP1A2-inh | 0.719 |
CYP1A2-sub | 0.717 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.688 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0.215 |
CYP2d6-inh | 0.755 |
CYP2d6-sub | 0.838 |
CYP3a4-inh | 0.573 |
CYP3a4-sub | 0.803 |
CL | 7.619 |
T12 | 0.528 |
hERG | 0.46 |
Ames | 0.864 |
ROA | 0.925 |
SkinSen | 0.568 |
Carcinogencity | 0.971 |
EI | 0.041 |
Respiratory | 0.974 |
NR-Aromatase | 0.098 |
Antiviral | Yes |
Prediction | 0.798807 |