Chemoinformaics analysis of sesquilignan
Molecular Weight | 558.624 | nRot | 15 |
Heavy Atom Molecular Weight | 520.32 | nRig | 18 |
Exact Molecular Weight | 558.247 | nRing | 3 |
Solubility: LogS | -4.024 | nHRing | 0 |
Solubility: LogP | 1.575 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 3 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 10 | No. of Arom Bond | 18 |
nHA | 10 | APOL | 83.4581 |
nHD | 6 | BPOL | 45.0659 |
QED | 0.164 |
Synth | 3.922 |
Natural Product Likeliness | 0.872 |
NR-PPAR-gamma | 0.109 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.011 |
Pgp-sub | 0.057 |
HIA | 0.817 |
CACO-2 | -5.369 |
MDCK | 0.0000143 |
BBB | 0.094 |
PPB | 0.901142 |
VDSS | 0.527 |
FU | 0.0886913 |
CYP1A2-inh | 0.062 |
CYP1A2-sub | 0.836 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.844 |
CYP2c9-inh | 0.114 |
CYP2c9-sub | 0.756 |
CYP2d6-inh | 0.241 |
CYP2d6-sub | 0.923 |
CYP3a4-inh | 0.778 |
CYP3a4-sub | 0.906 |
CL | 12.647 |
T12 | 0.876 |
hERG | 0.193 |
Ames | 0.068 |
ROA | 0.015 |
SkinSen | 0.179 |
Carcinogencity | 0.03 |
EI | 0.009 |
Respiratory | 0.005 |
NR-Aromatase | 0.79 |
Antiviral | Yes |
Prediction | 0.892339 |