Chemoinformaics analysis of Wallichianol
Molecular Weight | 444.744 | nRot | 2 |
Heavy Atom Molecular Weight | 392.328 | nRig | 25 |
Exact Molecular Weight | 444.397 | nRing | 5 |
Solubility: LogS | -5.302 | nHRing | 0 |
Solubility: LogP | 6.144 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 86.3772 |
nHD | 2 | BPOL | 52.1668 |
QED | 0.478 |
Synth | 4.807 |
Natural Product Likeliness | 2.989 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.011 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5.177 |
MDCK | 0.0000483 |
BBB | 0.045 |
PPB | 0.932678 |
VDSS | 1.212 |
FU | 0.0130447 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.601 |
CYP2c19-inh | 0.065 |
CYP2c19-sub | 0.938 |
CYP2c9-inh | 0.119 |
CYP2c9-sub | 0.583 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.867 |
CYP3a4-inh | 0.25 |
CYP3a4-sub | 0.399 |
CL | 4.436 |
T12 | 0.223 |
hERG | 0.128 |
Ames | 0.001 |
ROA | 0.079 |
SkinSen | 0.771 |
Carcinogencity | 0.003 |
EI | 0.889 |
Respiratory | 0.734 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.8243 |