Chemoinformaics analysis of Durmillone
Molecular Weight | 378.38 | nRot | 2 |
Heavy Atom Molecular Weight | 360.236 | nRig | 27 |
Exact Molecular Weight | 378.11 | nRing | 5 |
Solubility: LogS | -4.846 | nHRing | 3 |
Solubility: LogP | 4.498 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 53.5543 |
nHD | 0 | BPOL | 27.6057 |
QED | 0.659 |
Synth | 2.872 |
Natural Product Likeliness | 1.7 |
NR-PPAR-gamma | 0.173 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.839 |
MDCK | 0.0000241 |
BBB | 0.023 |
PPB | 0.967832 |
VDSS | 0.402 |
FU | 0.0385878 |
CYP1A2-inh | 0.85 |
CYP1A2-sub | 0.27 |
CYP2c19-inh | 0.961 |
CYP2c19-sub | 0.1 |
CYP2c9-inh | 0.905 |
CYP2c9-sub | 0.897 |
CYP2d6-inh | 0.854 |
CYP2d6-sub | 0.826 |
CYP3a4-inh | 0.928 |
CYP3a4-sub | 0.19 |
CL | 7.305 |
T12 | 0.164 |
hERG | 0.033 |
Ames | 0.083 |
ROA | 0.836 |
SkinSen | 0.163 |
Carcinogencity | 0.914 |
EI | 0.016 |
Respiratory | 0.886 |
NR-Aromatase | 0.811 |
Antiviral | Yes |
Prediction | 0.732677 |