Chemoinformaics analysis of Oripavine
Molecular Weight | 297.354 | nRot | 1 |
Heavy Atom Molecular Weight | 278.202 | nRig | 22 |
Exact Molecular Weight | 297.137 | nRing | 5 |
Solubility: LogS | -2.091 | nHRing | 2 |
Solubility: LogP | 2.483 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 46.2351 |
nHD | 1 | BPOL | 24.2429 |
QED | 0.862 |
Synth | 5.24 |
Natural Product Likeliness | 2.557 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.758 |
HIA | 0.004 |
CACO-2 | -4.798 |
MDCK | 0.0000194 |
BBB | 0.997 |
PPB | 0.561457 |
VDSS | 2.676 |
FU | 0.484216 |
CYP1A2-inh | 0.128 |
CYP1A2-sub | 0.486 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.906 |
CYP2c9-inh | 0.033 |
CYP2c9-sub | 0.366 |
CYP2d6-inh | 0.574 |
CYP2d6-sub | 0.901 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.922 |
CL | 14.613 |
T12 | 0.677 |
hERG | 0.84 |
Ames | 0.33 |
ROA | 0.962 |
SkinSen | 0.718 |
Carcinogencity | 0.851 |
EI | 0.013 |
Respiratory | 0.962 |
NR-Aromatase | 0.015 |
Antiviral | Yes |
Prediction | 0.794325 |