Chemoinformaics analysis of Rotenone
Molecular Weight | 394.423 | nRot | 3 |
Heavy Atom Molecular Weight | 372.247 | nRig | 27 |
Exact Molecular Weight | 394.142 | nRing | 5 |
Solubility: LogS | -6.008 | nHRing | 3 |
Solubility: LogP | 4.401 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 57.8914 |
nHD | 0 | BPOL | 31.6186 |
QED | 0.74 |
Synth | 3.868 |
Natural Product Likeliness | 1.842 |
NR-PPAR-gamma | 0.644 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.844 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.828 |
MDCK | 0.0000343 |
BBB | 0.172 |
PPB | 0.957175 |
VDSS | 0.861 |
FU | 0.0591374 |
CYP1A2-inh | 0.104 |
CYP1A2-sub | 0.901 |
CYP2c19-inh | 0.911 |
CYP2c19-sub | 0.843 |
CYP2c9-inh | 0.859 |
CYP2c9-sub | 0.911 |
CYP2d6-inh | 0.518 |
CYP2d6-sub | 0.903 |
CYP3a4-inh | 0.902 |
CYP3a4-sub | 0.632 |
CL | 8.641 |
T12 | 0.089 |
hERG | 0.079 |
Ames | 0.42 |
ROA | 0.871 |
SkinSen | 0.183 |
Carcinogencity | 0.22 |
EI | 0.117 |
Respiratory | 0.758 |
NR-Aromatase | 0.677 |
Antiviral | Yes |
Prediction | 0.728099 |