Chemoinformaics analysis of Orientalone
Molecular Weight | 260.245 | nRot | 2 |
Heavy Atom Molecular Weight | 248.149 | nRig | 14 |
Exact Molecular Weight | 260.068 | nRing | 2 |
Solubility: LogS | -3.457 | nHRing | 0 |
Solubility: LogP | 2.258 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 35.3915 |
nHD | 1 | BPOL | 16.3785 |
QED | 0.82 |
Synth | 2.625 |
Natural Product Likeliness | 1.922 |
NR-PPAR-gamma | 0.475 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.072 |
Pgp-sub | 0.001 |
HIA | 0.025 |
CACO-2 | -4.754 |
MDCK | 0.0000248 |
BBB | 0.034 |
PPB | 0.905102 |
VDSS | 0.718 |
FU | 0.0359805 |
CYP1A2-inh | 0.964 |
CYP1A2-sub | 0.835 |
CYP2c19-inh | 0.623 |
CYP2c19-sub | 0.128 |
CYP2c9-inh | 0.66 |
CYP2c9-sub | 0.483 |
CYP2d6-inh | 0.662 |
CYP2d6-sub | 0.218 |
CYP3a4-inh | 0.676 |
CYP3a4-sub | 0.17 |
CL | 3.965 |
T12 | 0.352 |
hERG | 0.012 |
Ames | 0.892 |
ROA | 0.751 |
SkinSen | 0.575 |
Carcinogencity | 0.872 |
EI | 0.885 |
Respiratory | 0.871 |
NR-Aromatase | 0.079 |
Antiviral | Yes |
Prediction | 0.690476 |