Chemoinformaics analysis of ISOBERGAPTIN
Molecular Weight | 216.192 | nRot | 1 |
Heavy Atom Molecular Weight | 208.128 | nRig | 16 |
Exact Molecular Weight | 216.042 | nRing | 3 |
Solubility: LogS | -3.681 | nHRing | 2 |
Solubility: LogP | 2.197 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | 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 | 28.5823 |
nHD | 0 | BPOL | 14.1017 |
QED | 0.586 |
Synth | 2.414 |
Natural Product Likeliness | 1.261 |
NR-PPAR-gamma | 0.038 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.481 |
HIA | 0.007 |
CACO-2 | -4.766 |
MDCK | 0.0000311 |
BBB | 0.039 |
PPB | 0.818809 |
VDSS | 0.866 |
FU | 0.148941 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.947 |
CYP2c19-inh | 0.694 |
CYP2c19-sub | 0.111 |
CYP2c9-inh | 0.24 |
CYP2c9-sub | 0.862 |
CYP2d6-inh | 0.799 |
CYP2d6-sub | 0.887 |
CYP3a4-inh | 0.637 |
CYP3a4-sub | 0.246 |
CL | 12.487 |
T12 | 0.639 |
hERG | 0.041 |
Ames | 0.132 |
ROA | 0.657 |
SkinSen | 0.146 |
Carcinogencity | 0.873 |
EI | 0.761 |
Respiratory | 0.859 |
NR-Aromatase | 0.628 |
Antiviral | No |
Prediction | 0.626918 |