Chemoinformaics analysis of Evodol
Molecular Weight | 484.501 | nRot | 1 |
Heavy Atom Molecular Weight | 456.277 | nRig | 36 |
Exact Molecular Weight | 484.173 | nRing | 7 |
Solubility: LogS | -5.048 | nHRing | 5 |
Solubility: LogP | 2.089 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 26 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 9 | No. of Arom Bond | 5 |
nHA | 9 | APOL | 69.3082 |
nHD | 1 | BPOL | 39.3738 |
QED | 0.336 |
Synth | 6.104 |
Natural Product Likeliness | 3.293 |
NR-PPAR-gamma | 0.709 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0 |
HIA | 0.012 |
CACO-2 | -5.343 |
MDCK | 0.0000215 |
BBB | 0.409 |
PPB | 0.778675 |
VDSS | 0.906 |
FU | 0.223876 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.359 |
CYP2c19-inh | 0.121 |
CYP2c19-sub | 0.534 |
CYP2c9-inh | 0.138 |
CYP2c9-sub | 0.01 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.702 |
CYP3a4-sub | 0.396 |
CL | 7.725 |
T12 | 0.423 |
hERG | 0.011 |
Ames | 0.265 |
ROA | 0.951 |
SkinSen | 0.178 |
Carcinogencity | 0.322 |
EI | 0.467 |
Respiratory | 0.938 |
NR-Aromatase | 0.459 |
Antiviral | Yes |
Prediction | 0.834616 |