Chemoinformaics analysis of ?-Chenopodiol
Molecular Weight | 238.371 | nRot | 1 |
Heavy Atom Molecular Weight | 212.163 | nRig | 12 |
Exact Molecular Weight | 238.193 | nRing | 2 |
Solubility: LogS | -2.299 | nHRing | 0 |
Solubility: LogP | 2.604 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 43.9906 |
nHD | 2 | BPOL | 26.0834 |
QED | 0.69 |
Synth | 4.286 |
Natural Product Likeliness | 3.102 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.481 |
MDCK | 0.0000169 |
BBB | 0.994 |
PPB | 0.626448 |
VDSS | 0.83 |
FU | 0.379797 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.503 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.856 |
CYP2c9-inh | 0.045 |
CYP2c9-sub | 0.419 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.418 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.223 |
CL | 6.898 |
T12 | 0.129 |
hERG | 0.011 |
Ames | 0.035 |
ROA | 0.2 |
SkinSen | 0.043 |
Carcinogencity | 0.061 |
EI | 0.04 |
Respiratory | 0.252 |
NR-Aromatase | 0.022 |
Antiviral | Yes |
Prediction | 0.914768 |