Chemoinformaics analysis of Isoreptanthrin
Molecular Weight | 598.604 | nRot | 7 |
Heavy Atom Molecular Weight | 568.364 | nRig | 32 |
Exact Molecular Weight | 598.184 | nRing | 6 |
Solubility: LogS | -5.822 | nHRing | 0 |
Solubility: LogP | 6.557 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 6 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 34 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 28 |
No. of Oxygen atom | 10 | No. of Arom Bond | 32 |
nHA | 10 | APOL | 84.8038 |
nHD | 4 | BPOL | 40.5122 |
QED | 0.145 |
Synth | 3.212 |
Natural Product Likeliness | 1.378 |
NR-PPAR-gamma | 0.168 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.546 |
Pgp-sub | 0.167 |
HIA | 0.463 |
CACO-2 | -5.753 |
MDCK | 0.0000322 |
BBB | 0 |
PPB | 0.739535 |
VDSS | 0.378 |
FU | 0.335982 |
CYP1A2-inh | 0.385 |
CYP1A2-sub | 0.973 |
CYP2c19-inh | 0.333 |
CYP2c19-sub | 0.16 |
CYP2c9-inh | 0.538 |
CYP2c9-sub | 0.931 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.901 |
CYP3a4-inh | 0.108 |
CYP3a4-sub | 0.204 |
CL | 5.547 |
T12 | 0.279 |
hERG | 0.094 |
Ames | 0.247 |
ROA | 0.269 |
SkinSen | 0.896 |
Carcinogencity | 0.027 |
EI | 0.918 |
Respiratory | 0.257 |
NR-Aromatase | 0.915 |
Antiviral | Yes |
Prediction | 0.854677 |