Chemoinformaics analysis of Anisole, p-pentyl-
Molecular Weight | 178.275 | nRot | 5 |
Heavy Atom Molecular Weight | 160.131 | nRig | 6 |
Exact Molecular Weight | 178.136 | nRing | 1 |
Solubility: LogS | -5.003 | nHRing | 0 |
Solubility: LogP | 4.472 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | 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 | 12 | 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 | 32.8443 |
nHD | 0 | BPOL | 19.7937 |
QED | 0.628 |
Synth | 1.279 |
Natural Product Likeliness | 0.024 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.174 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.368 |
MDCK | 0.0000157 |
BBB | 0.644 |
PPB | 0.962353 |
VDSS | 1.938 |
FU | 0.0241806 |
CYP1A2-inh | 0.973 |
CYP1A2-sub | 0.93 |
CYP2c19-inh | 0.9 |
CYP2c19-sub | 0.695 |
CYP2c9-inh | 0.739 |
CYP2c9-sub | 0.91 |
CYP2d6-inh | 0.673 |
CYP2d6-sub | 0.894 |
CYP3a4-inh | 0.438 |
CYP3a4-sub | 0.442 |
CL | 9.303 |
T12 | 0.258 |
hERG | 0.207 |
Ames | 0.015 |
ROA | 0.037 |
SkinSen | 0.89 |
Carcinogencity | 0.12 |
EI | 0.991 |
Respiratory | 0.186 |
NR-Aromatase | 0.021 |
Antiviral | No |
Prediction | 0.656028 |