Chemoinformaics analysis of Isomillettone
Molecular Weight | 378.38 | nRot | 1 |
Heavy Atom Molecular Weight | 360.236 | nRig | 31 |
Exact Molecular Weight | 378.11 | nRing | 6 |
Solubility: LogS | -5.92 | nHRing | 4 |
Solubility: LogP | 4.614 | 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 | 0.709 |
Synth | 4.013 |
Natural Product Likeliness | 1.955 |
NR-PPAR-gamma | 0.042 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.247 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.958 |
MDCK | 0.0000353 |
BBB | 0.086 |
PPB | 0.995008 |
VDSS | 0.722 |
FU | 0.00799313 |
CYP1A2-inh | 0.377 |
CYP1A2-sub | 0.754 |
CYP2c19-inh | 0.966 |
CYP2c19-sub | 0.561 |
CYP2c9-inh | 0.839 |
CYP2c9-sub | 0.922 |
CYP2d6-inh | 0.921 |
CYP2d6-sub | 0.905 |
CYP3a4-inh | 0.965 |
CYP3a4-sub | 0.354 |
CL | 13.881 |
T12 | 0.044 |
hERG | 0.065 |
Ames | 0.736 |
ROA | 0.867 |
SkinSen | 0.208 |
Carcinogencity | 0.853 |
EI | 0.208 |
Respiratory | 0.646 |
NR-Aromatase | 0.384 |
Antiviral | Yes |
Prediction | 0.765467 |