Chemoinformaics analysis of (+)-erysodienone
Molecular Weight | 313.353 | nRot | 2 |
Heavy Atom Molecular Weight | 294.201 | nRig | 21 |
Exact Molecular Weight | 313.131 | nRing | 4 |
Solubility: LogS | -2.879 | nHRing | 2 |
Solubility: LogP | 1.692 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | 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 | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 47.0371 |
nHD | 1 | BPOL | 25.1109 |
QED | 0.903 |
Synth | 4.125 |
Natural Product Likeliness | 1.612 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.977 |
Pgp-sub | 0.003 |
HIA | 0.008 |
CACO-2 | -5.166 |
MDCK | 0.0000292 |
BBB | 0.989 |
PPB | 0.811359 |
VDSS | 1.551 |
FU | 0.117266 |
CYP1A2-inh | 0.076 |
CYP1A2-sub | 0.759 |
CYP2c19-inh | 0.42 |
CYP2c19-sub | 0.919 |
CYP2c9-inh | 0.503 |
CYP2c9-sub | 0.701 |
CYP2d6-inh | 0.336 |
CYP2d6-sub | 0.682 |
CYP3a4-inh | 0.702 |
CYP3a4-sub | 0.933 |
CL | 14.325 |
T12 | 0.788 |
hERG | 0.084 |
Ames | 0.089 |
ROA | 0.161 |
SkinSen | 0.046 |
Carcinogencity | 0.935 |
EI | 0.01 |
Respiratory | 0.941 |
NR-Aromatase | 0.382 |
Antiviral | Yes |
Prediction | 0.727079 |