Chemoinformaics analysis of Ochropposinine
Molecular Weight | 358.482 | nRot | 5 |
Heavy Atom Molecular Weight | 328.242 | nRig | 20 |
Exact Molecular Weight | 358.226 | nRing | 4 |
Solubility: LogS | -3.438 | nHRing | 3 |
Solubility: LogP | 3.435 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 3 | No. of Arom Bond | 10 |
nHA | 4 | APOL | 59.6798 |
nHD | 2 | BPOL | 35.8482 |
QED | 0.859 |
Synth | 3.614 |
Natural Product Likeliness | 1.083 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.879 |
Pgp-sub | 0.999 |
HIA | 0.005 |
CACO-2 | -5.075 |
MDCK | 0.0000122 |
BBB | 0.711 |
PPB | 0.711764 |
VDSS | 1.791 |
FU | 0.151636 |
CYP1A2-inh | 0.528 |
CYP1A2-sub | 0.971 |
CYP2c19-inh | 0.081 |
CYP2c19-sub | 0.901 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.451 |
CYP2d6-inh | 0.493 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.102 |
CYP3a4-sub | 0.917 |
CL | 7.747 |
T12 | 0.776 |
hERG | 0.713 |
Ames | 0.05 |
ROA | 0.861 |
SkinSen | 0.393 |
Carcinogencity | 0.228 |
EI | 0.068 |
Respiratory | 0.971 |
NR-Aromatase | 0.534 |
Antiviral | Yes |
Prediction | 0.619446 |