Chemoinformaics analysis of Aristolodione
Molecular Weight | 307.305 | nRot | 1 |
Heavy Atom Molecular Weight | 294.201 | nRig | 22 |
Exact Molecular Weight | 307.084 | nRing | 4 |
Solubility: LogS | -6.708 | nHRing | 1 |
Solubility: LogP | 3.135 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 4 | No. of Arom Bond | 16 |
nHA | 4 | APOL | 43.0363 |
nHD | 1 | BPOL | 18.2237 |
QED | 0.554 |
Synth | 2.643 |
Natural Product Likeliness | 1.142 |
NR-PPAR-gamma | 0.95 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.018 |
Pgp-sub | 0.002 |
HIA | 0.012 |
CACO-2 | -4.842 |
MDCK | 0.0000284 |
BBB | 0.085 |
PPB | 0.919057 |
VDSS | 0.496 |
FU | 0.0896319 |
CYP1A2-inh | 0.975 |
CYP1A2-sub | 0.896 |
CYP2c19-inh | 0.446 |
CYP2c19-sub | 0.32 |
CYP2c9-inh | 0.703 |
CYP2c9-sub | 0.869 |
CYP2d6-inh | 0.676 |
CYP2d6-sub | 0.324 |
CYP3a4-inh | 0.496 |
CYP3a4-sub | 0.163 |
CL | 0.659 |
T12 | 0.319 |
hERG | 0.017 |
Ames | 0.779 |
ROA | 0.122 |
SkinSen | 0.88 |
Carcinogencity | 0.697 |
EI | 0.921 |
Respiratory | 0.201 |
NR-Aromatase | 0.804 |
Antiviral | Yes |
Prediction | 0.703927 |