Chemoinformaics analysis of 12A-HYDROXYROTENONE
Molecular Weight | 410.422 | nRot | 3 |
Heavy Atom Molecular Weight | 388.246 | nRig | 27 |
Exact Molecular Weight | 410.137 | nRing | 5 |
Solubility: LogS | -4.88 | nHRing | 3 |
Solubility: LogP | 3.598 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | 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 | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 58.6934 |
nHD | 1 | BPOL | 31.6186 |
QED | 0.779 |
Synth | 4.023 |
Natural Product Likeliness | 2.181 |
NR-PPAR-gamma | 0.818 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.617 |
Pgp-sub | 0.001 |
HIA | 0.014 |
CACO-2 | -4.831 |
MDCK | 0.0000247 |
BBB | 0.211 |
PPB | 0.917187 |
VDSS | 0.888 |
FU | 0.0797626 |
CYP1A2-inh | 0.077 |
CYP1A2-sub | 0.884 |
CYP2c19-inh | 0.52 |
CYP2c19-sub | 0.869 |
CYP2c9-inh | 0.355 |
CYP2c9-sub | 0.838 |
CYP2d6-inh | 0.11 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.659 |
CYP3a4-sub | 0.876 |
CL | 6.208 |
T12 | 0.105 |
hERG | 0.082 |
Ames | 0.347 |
ROA | 0.776 |
SkinSen | 0.428 |
Carcinogencity | 0.688 |
EI | 0.02 |
Respiratory | 0.722 |
NR-Aromatase | 0.663 |
Antiviral | Yes |
Prediction | 0.722911 |