Chemoinformaics analysis of alpha-Chenopodiol 6-acetate
Molecular Weight | 280.408 | nRot | 2 |
Heavy Atom Molecular Weight | 252.184 | nRig | 12 |
Exact Molecular Weight | 280.204 | nRing | 2 |
Solubility: LogS | -3.218 | nHRing | 0 |
Solubility: LogP | 3.523 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 49.4662 |
nHD | 1 | BPOL | 30.6938 |
QED | 0.622 |
Synth | 4.218 |
Natural Product Likeliness | 2.854 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.002 |
HIA | 0.012 |
CACO-2 | -4.548 |
MDCK | 0.0000385 |
BBB | 0.064 |
PPB | 0.878727 |
VDSS | 1.338 |
FU | 0.111654 |
CYP1A2-inh | 0.12 |
CYP1A2-sub | 0.127 |
CYP2c19-inh | 0.088 |
CYP2c19-sub | 0.77 |
CYP2c9-inh | 0.243 |
CYP2c9-sub | 0.273 |
CYP2d6-inh | 0.168 |
CYP2d6-sub | 0.228 |
CYP3a4-inh | 0.27 |
CYP3a4-sub | 0.27 |
CL | 4.439 |
T12 | 0.427 |
hERG | 0.034 |
Ames | 0.003 |
ROA | 0.018 |
SkinSen | 0.244 |
Carcinogencity | 0.027 |
EI | 0.87 |
Respiratory | 0.061 |
NR-Aromatase | 0.032 |
Antiviral | Yes |
Prediction | 0.651534 |