Chemoinformaics analysis of Bakuchiol
Molecular Weight | 256.389 | nRot | 6 |
Heavy Atom Molecular Weight | 232.197 | nRig | 9 |
Exact Molecular Weight | 256.183 | nRing | 1 |
Solubility: LogS | -4.625 | nHRing | 0 |
Solubility: LogP | 5.453 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | 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 | 24 | 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 | 46.865 |
nHD | 1 | BPOL | 24.077 |
QED | 0.681 |
Synth | 3.363 |
Natural Product Likeliness | 1.879 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.943 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.655 |
MDCK | 0.0000226 |
BBB | 0.056 |
PPB | 0.996699 |
VDSS | 3.539 |
FU | 0.0274428 |
CYP1A2-inh | 0.932 |
CYP1A2-sub | 0.178 |
CYP2c19-inh | 0.907 |
CYP2c19-sub | 0.437 |
CYP2c9-inh | 0.659 |
CYP2c9-sub | 0.921 |
CYP2d6-inh | 0.943 |
CYP2d6-sub | 0.097 |
CYP3a4-inh | 0.892 |
CYP3a4-sub | 0.321 |
CL | 10.441 |
T12 | 0.416 |
hERG | 0.082 |
Ames | 0.007 |
ROA | 0.044 |
SkinSen | 0.948 |
Carcinogencity | 0.107 |
EI | 0.96 |
Respiratory | 0.514 |
NR-Aromatase | 0.259 |
Antiviral | Yes |
Prediction | 0.731332 |