Chemoinformaics analysis of Sesamol
Molecular Weight | 138.122 | nRot | 0 |
Heavy Atom Molecular Weight | 132.074 | nRig | 10 |
Exact Molecular Weight | 138.032 | nRing | 2 |
Solubility: LogS | -1.251 | nHRing | 1 |
Solubility: LogP | 1.214 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 18.0968 |
nHD | 1 | BPOL | 9.49124 |
QED | 0.583 |
Synth | 1.839 |
Natural Product Likeliness | 0.879 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.492 |
MDCK | 0.0000258 |
BBB | 0.137 |
PPB | 0.792018 |
VDSS | 2.054 |
FU | 0.136168 |
CYP1A2-inh | 0.993 |
CYP1A2-sub | 0.358 |
CYP2c19-inh | 0.757 |
CYP2c19-sub | 0.367 |
CYP2c9-inh | 0.13 |
CYP2c9-sub | 0.923 |
CYP2d6-inh | 0.957 |
CYP2d6-sub | 0.909 |
CYP3a4-inh | 0.699 |
CYP3a4-sub | 0.198 |
CL | 16.789 |
T12 | 0.849 |
hERG | 0.028 |
Ames | 0.125 |
ROA | 0.415 |
SkinSen | 0.871 |
Carcinogencity | 0.937 |
EI | 0.984 |
Respiratory | 0.559 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.859735 |