Chemoinformaics analysis of Dehydromillettone
Molecular Weight | 376.364 | nRot | 0 |
Heavy Atom Molecular Weight | 360.236 | nRig | 31 |
Exact Molecular Weight | 376.095 | nRing | 6 |
Solubility: LogS | -5.675 | nHRing | 4 |
Solubility: LogP | 4.301 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 3 |
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 | 16 | 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 | 52.2207 |
nHD | 0 | BPOL | 25.5993 |
QED | 0.584 |
Synth | 3.204 |
Natural Product Likeliness | 1.998 |
NR-PPAR-gamma | 0.237 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.994 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.993 |
MDCK | 0.0000254 |
BBB | 0.013 |
PPB | 0.961244 |
VDSS | 0.444 |
FU | 0.0312519 |
CYP1A2-inh | 0.816 |
CYP1A2-sub | 0.388 |
CYP2c19-inh | 0.915 |
CYP2c19-sub | 0.111 |
CYP2c9-inh | 0.864 |
CYP2c9-sub | 0.902 |
CYP2d6-inh | 0.175 |
CYP2d6-sub | 0.848 |
CYP3a4-inh | 0.805 |
CYP3a4-sub | 0.165 |
CL | 4.35 |
T12 | 0.138 |
hERG | 0.02 |
Ames | 0.868 |
ROA | 0.233 |
SkinSen | 0.123 |
Carcinogencity | 0.96 |
EI | 0.02 |
Respiratory | 0.785 |
NR-Aromatase | 0.864 |
Antiviral | Yes |
Prediction | 0.683433 |