Chemoinformaics analysis of Anisole, p-undecyl-
Molecular Weight | 262.437 | nRot | 11 |
Heavy Atom Molecular Weight | 232.197 | nRig | 6 |
Exact Molecular Weight | 262.23 | nRing | 1 |
Solubility: LogS | -6.895 | nHRing | 0 |
Solubility: LogP | 7.262 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | 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 | 50.8658 |
nHD | 0 | BPOL | 31.8322 |
QED | 0.46 |
Synth | 1.531 |
Natural Product Likeliness | 0.073 |
NR-PPAR-gamma | 0.037 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.662 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.688 |
MDCK | 0.0000111 |
BBB | 0.252 |
PPB | 0.984239 |
VDSS | 2.877 |
FU | 0.0105718 |
CYP1A2-inh | 0.611 |
CYP1A2-sub | 0.364 |
CYP2c19-inh | 0.628 |
CYP2c19-sub | 0.276 |
CYP2c9-inh | 0.277 |
CYP2c9-sub | 0.943 |
CYP2d6-inh | 0.548 |
CYP2d6-sub | 0.809 |
CYP3a4-inh | 0.469 |
CYP3a4-sub | 0.199 |
CL | 6.068 |
T12 | 0.084 |
hERG | 0.39 |
Ames | 0.011 |
ROA | 0.029 |
SkinSen | 0.956 |
Carcinogencity | 0.041 |
EI | 0.988 |
Respiratory | 0.19 |
NR-Aromatase | 0.112 |
Antiviral | Yes |
Prediction | 0.664587 |