Chemoinformaics analysis of 3-Oxo-?-ionol
Molecular Weight | 208.301 | nRot | 2 |
Heavy Atom Molecular Weight | 188.141 | nRig | 8 |
Exact Molecular Weight | 208.146 | nRing | 1 |
Solubility: LogS | -1.579 | nHRing | 0 |
Solubility: LogP | 1.768 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 36.6499 |
nHD | 1 | BPOL | 20.9321 |
QED | 0.757 |
Synth | 3.808 |
Natural Product Likeliness | 1.986 |
NR-PPAR-gamma | 0.979 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.688 |
Pgp-sub | 0.375 |
HIA | 0.029 |
CACO-2 | -4.665 |
MDCK | 0.0000316 |
BBB | 0.946 |
PPB | 0.439604 |
VDSS | 1.12 |
FU | 0.602535 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.118 |
CYP2c19-inh | 0.083 |
CYP2c19-sub | 0.871 |
CYP2c9-inh | 0.031 |
CYP2c9-sub | 0.688 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.7 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.414 |
CL | 5.978 |
T12 | 0.843 |
hERG | 0.025 |
Ames | 0.048 |
ROA | 0.224 |
SkinSen | 0.626 |
Carcinogencity | 0.738 |
EI | 0.133 |
Respiratory | 0.97 |
NR-Aromatase | 0.111 |
Antiviral | Yes |
Prediction | 0.691526 |