Chemoinformaics analysis of 5-[(1S)-1-[(1S,4AS,6R,8AS)-6-(2-HYDROXYPROPAN-2-YL)-8A-METHYL-4-METHYLIDENE-1,2,3,4A,5,6,7,8-OCTAHYDRONAPHTHALEN-1-YL]-3-METHYLBUTYL]-2,4,6-TRIHYDROXYBENZENE-1,3-DICARBALDEHYDE
Molecular Weight | 472.622 | nRot | 7 |
Heavy Atom Molecular Weight | 432.302 | nRig | 0 |
Exact Molecular Weight | 472.283 | nRing | 3 |
Solubility: LogS | -6.953 | nHRing | 0 |
Solubility: LogP | 10.799 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 78.2437 |
nHD | 4 | BPOL | 41.8643 |
QED | 0.131 |
Synth | 2.423 |
Natural Product Likeliness | 0.635 |
NR-PPAR-gamma | 0.269 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.366 |
HIA | 0.005 |
CACO-2 | -5.154 |
MDCK | 0.00000793 |
BBB | 0.004 |
PPB | 0.977097 |
VDSS | 1.992 |
FU | 0.0124347 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.148 |
CYP2c19-inh | 0.094 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.981 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.009 |
CYP3a4-inh | 0.12 |
CYP3a4-sub | 0.016 |
CL | 5.609 |
T12 | 0.034 |
hERG | 0.345 |
Ames | 0.003 |
ROA | 0.003 |
SkinSen | 0.978 |
Carcinogencity | 0.015 |
EI | 0.915 |
Respiratory | 0.366 |
NR-Aromatase | 0.166 |
Antiviral | Yes |
Prediction | 0.788347 |