Chemoinformaics analysis of Digiferruginol
Molecular Weight | 254.241 | nRot | 1 |
Heavy Atom Molecular Weight | 244.161 | nRig | 17 |
Exact Molecular Weight | 254.058 | nRing | 3 |
Solubility: LogS | -3.758 | nHRing | 0 |
Solubility: LogP | 3.793 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 34.9259 |
nHD | 2 | BPOL | 11.7681 |
QED | 0.354 |
Synth | 2.475 |
Natural Product Likeliness | 0.792 |
NR-PPAR-gamma | 0.967 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.956 |
CACO-2 | -5.09 |
MDCK | 0.00000763 |
BBB | 0.027 |
PPB | 0.97753 |
VDSS | 0.41 |
FU | 0.0352764 |
CYP1A2-inh | 0.959 |
CYP1A2-sub | 0.132 |
CYP2c19-inh | 0.101 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.44 |
CYP2c9-sub | 0.531 |
CYP2d6-inh | 0.63 |
CYP2d6-sub | 0.21 |
CYP3a4-inh | 0.135 |
CYP3a4-sub | 0.061 |
CL | 3.473 |
T12 | 0.657 |
hERG | 0.003 |
Ames | 0.632 |
ROA | 0.038 |
SkinSen | 0.943 |
Carcinogencity | 0.863 |
EI | 0.945 |
Respiratory | 0.957 |
NR-Aromatase | 0.432 |
Antiviral | Yes |
Prediction | 0.752603 |