Chemoinformaics analysis of Millettone
Molecular Weight | 378.38 | nRot | 0 |
Heavy Atom Molecular Weight | 360.236 | nRig | 31 |
Exact Molecular Weight | 378.11 | nRing | 6 |
Solubility: LogS | -4.939 | nHRing | 4 |
Solubility: LogP | 4.881 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
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 | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 53.5543 |
nHD | 0 | BPOL | 27.6057 |
QED | 0.696 |
Synth | 3.844 |
Natural Product Likeliness | 2.392 |
NR-PPAR-gamma | 0.433 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5 |
MDCK | 0.0000286 |
BBB | 0.055 |
PPB | 1.00409 |
VDSS | 0.672 |
FU | 0.0139366 |
CYP1A2-inh | 0.756 |
CYP1A2-sub | 0.509 |
CYP2c19-inh | 0.971 |
CYP2c19-sub | 0.501 |
CYP2c9-inh | 0.909 |
CYP2c9-sub | 0.89 |
CYP2d6-inh | 0.98 |
CYP2d6-sub | 0.515 |
CYP3a4-inh | 0.972 |
CYP3a4-sub | 0.255 |
CL | 12.224 |
T12 | 0.063 |
hERG | 0.123 |
Ames | 0.6 |
ROA | 0.452 |
SkinSen | 0.15 |
Carcinogencity | 0.926 |
EI | 0.058 |
Respiratory | 0.613 |
NR-Aromatase | 0.75 |
Antiviral | Yes |
Prediction | 0.710694 |