Chemoinformaics analysis of ISOBERGAPTOL
Molecular Weight | 202.165 | nRot | 0 |
Heavy Atom Molecular Weight | 196.117 | nRig | 16 |
Exact Molecular Weight | 202.027 | nRing | 3 |
Solubility: LogS | -3.048 | nHRing | 2 |
Solubility: LogP | 1.897 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 4 | No. of Arom Bond | 15 |
nHA | 4 | APOL | 25.5788 |
nHD | 1 | BPOL | 10.3592 |
QED | 0.568 |
Synth | 2.546 |
Natural Product Likeliness | 1.406 |
NR-PPAR-gamma | 0.737 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.964 |
HIA | 0.011 |
CACO-2 | -4.811 |
MDCK | 0.0000161 |
BBB | 0.019 |
PPB | 0.902881 |
VDSS | 0.687 |
FU | 0.136265 |
CYP1A2-inh | 0.988 |
CYP1A2-sub | 0.72 |
CYP2c19-inh | 0.359 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.271 |
CYP2c9-sub | 0.858 |
CYP2d6-inh | 0.821 |
CYP2d6-sub | 0.729 |
CYP3a4-inh | 0.69 |
CYP3a4-sub | 0.152 |
CL | 13.302 |
T12 | 0.775 |
hERG | 0.019 |
Ames | 0.127 |
ROA | 0.36 |
SkinSen | 0.524 |
Carcinogencity | 0.867 |
EI | 0.937 |
Respiratory | 0.721 |
NR-Aromatase | 0.468 |
Antiviral | No |
Prediction | 0.617428 |