Chemoinformaics analysis of Anisoxide
Molecular Weight | 202.297 | nRot | 1 |
Heavy Atom Molecular Weight | 184.153 | nRig | 11 |
Exact Molecular Weight | 202.136 | nRing | 2 |
Solubility: LogS | -3.814 | nHRing | 1 |
Solubility: LogP | 4.833 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | 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 | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 36.1843 |
nHD | 0 | BPOL | 19.7937 |
QED | 0.669 |
Synth | 3.143 |
Natural Product Likeliness | 1.612 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.989 |
Pgp-sub | 0.005 |
HIA | 0.01 |
CACO-2 | -4.709 |
MDCK | 0.000022 |
BBB | 0.545 |
PPB | 0.977413 |
VDSS | 4.486 |
FU | 0.0271148 |
CYP1A2-inh | 0.947 |
CYP1A2-sub | 0.946 |
CYP2c19-inh | 0.396 |
CYP2c19-sub | 0.89 |
CYP2c9-inh | 0.409 |
CYP2c9-sub | 0.828 |
CYP2d6-inh | 0.073 |
CYP2d6-sub | 0.717 |
CYP3a4-inh | 0.048 |
CYP3a4-sub | 0.605 |
CL | 5.656 |
T12 | 0.229 |
hERG | 0.06 |
Ames | 0.014 |
ROA | 0.025 |
SkinSen | 0.45 |
Carcinogencity | 0.601 |
EI | 0.188 |
Respiratory | 0.663 |
NR-Aromatase | 0.085 |
Antiviral | Yes |
Prediction | 0.613477 |