Chemoinformaics analysis of Anisole Anisole
Molecular Weight | 108.14 | nRot | 1 |
Heavy Atom Molecular Weight | 100.076 | nRig | 6 |
Exact Molecular Weight | 108.058 | nRing | 1 |
Solubility: LogS | -1.997 | nHRing | 0 |
Solubility: LogP | 2.058 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | 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 | 17.8263 |
nHD | 0 | BPOL | 9.76166 |
QED | 0.532 |
Synth | 1 |
Natural Product Likeliness | -0.498 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.162 |
MDCK | 0.0000287 |
BBB | 0.764 |
PPB | 0.831534 |
VDSS | 2.203 |
FU | 0.139164 |
CYP1A2-inh | 0.96 |
CYP1A2-sub | 0.94 |
CYP2c19-inh | 0.777 |
CYP2c19-sub | 0.845 |
CYP2c9-inh | 0.124 |
CYP2c9-sub | 0.764 |
CYP2d6-inh | 0.087 |
CYP2d6-sub | 0.861 |
CYP3a4-inh | 0.052 |
CYP3a4-sub | 0.362 |
CL | 10.21 |
T12 | 0.802 |
hERG | 0.064 |
Ames | 0.074 |
ROA | 0.02 |
SkinSen | 0.751 |
Carcinogencity | 0.616 |
EI | 0.995 |
Respiratory | 0.243 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.909002 |