Chemoinformaics analysis of 8-Epiisoivangustin
Molecular Weight | 248.322 | nRot | 0 |
Heavy Atom Molecular Weight | 228.162 | nRig | 17 |
Exact Molecular Weight | 248.141 | nRing | 3 |
Solubility: LogS | -2.838 | nHRing | 1 |
Solubility: LogP | 2.212 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 40.7919 |
nHD | 1 | BPOL | 22.6681 |
QED | 0.406 |
Synth | 4.555 |
Natural Product Likeliness | 3.893 |
NR-PPAR-gamma | 0.903 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.182 |
CACO-2 | -4.702 |
MDCK | 0.000014 |
BBB | 0.938 |
PPB | 0.778574 |
VDSS | 1.264 |
FU | 0.179733 |
CYP1A2-inh | 0.065 |
CYP1A2-sub | 0.184 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.463 |
CYP2c9-inh | 0.084 |
CYP2c9-sub | 0.539 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.556 |
CYP3a4-inh | 0.101 |
CYP3a4-sub | 0.292 |
CL | 16.999 |
T12 | 0.134 |
hERG | 0.01 |
Ames | 0.016 |
ROA | 0.714 |
SkinSen | 0.334 |
Carcinogencity | 0.476 |
EI | 0.073 |
Respiratory | 0.926 |
NR-Aromatase | 0.048 |
Antiviral | Yes |
Prediction | 0.844597 |