Chemoinformaics analysis of 3,5-DIHYDROXY-2-(3-METHYLBUTANOYL)-4,6,6-TRIS(3-METHYLBUT-2-ENYL)CYCLOHEXA-2,4-DIEN-1-ONE
Molecular Weight | 414.586 | nRot | 9 |
Heavy Atom Molecular Weight | 376.282 | nRig | 8 |
Exact Molecular Weight | 414.277 | nRing | 1 |
Solubility: LogS | -1.681 | nHRing | 0 |
Solubility: LogP | 0.315 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 71.9661 |
nHD | 2 | BPOL | 39.8579 |
QED | 0.395 |
Synth | 3.667 |
Natural Product Likeliness | -0.488 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.016 |
HIA | 0.004 |
CACO-2 | -4.657 |
MDCK | 0.000353422 |
BBB | 0.04 |
PPB | 0.41924 |
VDSS | 1.29 |
FU | 0.666115 |
CYP1A2-inh | 0.08 |
CYP1A2-sub | 0.071 |
CYP2c19-inh | 0.466 |
CYP2c19-sub | 0.105 |
CYP2c9-inh | 0.261 |
CYP2c9-sub | 0.855 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.824 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.13 |
CL | 5.845 |
T12 | 0.9 |
hERG | 0.114 |
Ames | 1 |
ROA | 0.431 |
SkinSen | 0.841 |
Carcinogencity | 0.946 |
EI | 0.921 |
Respiratory | 0.042 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.648223 |