Chemoinformaics analysis of Ononin
Molecular Weight | 430.409 | nRot | 5 |
Heavy Atom Molecular Weight | 408.233 | nRig | 24 |
Exact Molecular Weight | 430.126 | nRing | 4 |
Solubility: LogS | -3.968 | nHRing | 2 |
Solubility: LogP | 1.044 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 9 | No. of Arom Bond | 17 |
nHA | 9 | APOL | 58.6274 |
nHD | 4 | BPOL | 29.8826 |
QED | 0.459 |
Synth | 3.588 |
Natural Product Likeliness | 1.337 |
NR-PPAR-gamma | 0.026 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.103 |
HIA | 0.467 |
CACO-2 | -5.359 |
MDCK | 0.0000606 |
BBB | 0.597 |
PPB | 0.783077 |
VDSS | 1.052 |
FU | 0.101954 |
CYP1A2-inh | 0.071 |
CYP1A2-sub | 0.101 |
CYP2c19-inh | 0.058 |
CYP2c19-sub | 0.077 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.732 |
CYP2d6-inh | 0.182 |
CYP2d6-sub | 0.888 |
CYP3a4-inh | 0.051 |
CYP3a4-sub | 0.09 |
CL | 2.491 |
T12 | 0.172 |
hERG | 0.128 |
Ames | 0.332 |
ROA | 0.179 |
SkinSen | 0.062 |
Carcinogencity | 0.887 |
EI | 0.013 |
Respiratory | 0.038 |
NR-Aromatase | 0.711 |
Antiviral | Yes |
Prediction | 0.858178 |