Chemoinformaics analysis of Evorine
Molecular Weight | 961.149 | nRot | 12 |
Heavy Atom Molecular Weight | 880.509 | nRig | 44 |
Exact Molecular Weight | 960.529 | nRing | 8 |
Solubility: LogS | -2.584 | nHRing | 4 |
Solubility: LogP | 0.453 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 147 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 0 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 80 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 48 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 19 | No. of Arom Bond | 0 |
nHA | 19 | APOL | 148.741 |
nHD | 9 | BPOL | 97.6166 |
QED | 0.117 |
Synth | 6.747 |
Natural Product Likeliness | 2.278 |
NR-PPAR-gamma | 0.023 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.689 |
Pgp-sub | 0.131 |
HIA | 0.969 |
CACO-2 | -5.85 |
MDCK | 0.000269589 |
BBB | 0.051 |
PPB | 0.280858 |
VDSS | 0.081 |
FU | 0.214815 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.125 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.254 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.021 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.11 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.152 |
CL | 0.268 |
T12 | 0.009 |
hERG | 0.105 |
Ames | 0.07 |
ROA | 0.995 |
SkinSen | 0.002 |
Carcinogencity | 0.044 |
EI | 0.001 |
Respiratory | 0.071 |
NR-Aromatase | 0.672 |
Antiviral | Yes |
Prediction | 0.849365 |