Chemoinformaics analysis of SESAMOLIN
Molecular Weight | 370.357 | nRot | 3 |
Heavy Atom Molecular Weight | 352.213 | nRig | 29 |
Exact Molecular Weight | 370.105 | nRing | 6 |
Solubility: LogS | -5.075 | nHRing | 4 |
Solubility: LogP | 2.799 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 51.0163 |
nHD | 0 | BPOL | 30.2097 |
QED | 0.823 |
Synth | 3.842 |
Natural Product Likeliness | 1.164 |
NR-PPAR-gamma | 0 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.891 |
Pgp-sub | 0.001 |
HIA | 0.001 |
CACO-2 | -5.081 |
MDCK | 0.0000694 |
BBB | 0.134 |
PPB | 0.984302 |
VDSS | 0.847 |
FU | 0.0245876 |
CYP1A2-inh | 0.648 |
CYP1A2-sub | 0.24 |
CYP2c19-inh | 0.958 |
CYP2c19-sub | 0.447 |
CYP2c9-inh | 0.5 |
CYP2c9-sub | 0.875 |
CYP2d6-inh | 0.982 |
CYP2d6-sub | 0.926 |
CYP3a4-inh | 0.97 |
CYP3a4-sub | 0.344 |
CL | 16.639 |
T12 | 0.084 |
hERG | 0.165 |
Ames | 0.885 |
ROA | 0.049 |
SkinSen | 0.375 |
Carcinogencity | 0.934 |
EI | 0.252 |
Respiratory | 0.284 |
NR-Aromatase | 0.279 |
Antiviral | Yes |
Prediction | 0.728107 |