Chemoinformaics analysis of AURMILLONE
Molecular Weight | 368.385 | nRot | 5 |
Heavy Atom Molecular Weight | 348.225 | nRig | 19 |
Exact Molecular Weight | 368.126 | nRing | 3 |
Solubility: LogS | -3.55 | nHRing | 1 |
Solubility: LogP | 4.369 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | 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 | 53.2179 |
nHD | 2 | BPOL | 26.1401 |
QED | 0.655 |
Synth | 2.659 |
Natural Product Likeliness | 1.472 |
NR-PPAR-gamma | 0.942 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.023 |
Pgp-sub | 0.01 |
HIA | 0.02 |
CACO-2 | -4.743 |
MDCK | 0.0000134 |
BBB | 0.005 |
PPB | 0.936123 |
VDSS | 0.563 |
FU | 0.0839076 |
CYP1A2-inh | 0.892 |
CYP1A2-sub | 0.414 |
CYP2c19-inh | 0.915 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.878 |
CYP2c9-sub | 0.896 |
CYP2d6-inh | 0.606 |
CYP2d6-sub | 0.518 |
CYP3a4-inh | 0.279 |
CYP3a4-sub | 0.164 |
CL | 7.713 |
T12 | 0.408 |
hERG | 0.055 |
Ames | 0.286 |
ROA | 0.109 |
SkinSen | 0.588 |
Carcinogencity | 0.398 |
EI | 0.581 |
Respiratory | 0.358 |
NR-Aromatase | 0.846 |
Antiviral | Yes |
Prediction | 0.773563 |