Chemoinformaics analysis of [S-(R*,R*)]-dihydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-2H-pyran-3(4H)-one
Molecular Weight | 266.337 | nRot | 0 |
Heavy Atom Molecular Weight | 244.161 | nRig | 16 |
Exact Molecular Weight | 266.152 | nRing | 2 |
Solubility: LogS | -1.894 | nHRing | 1 |
Solubility: LogP | 0.972 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 42.9274 |
nHD | 2 | BPOL | 24.6746 |
QED | 0.516 |
Synth | 4.928 |
Natural Product Likeliness | 3.527 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.562 |
CACO-2 | -4.586 |
MDCK | 0.000137924 |
BBB | 0.918 |
PPB | 0.428924 |
VDSS | 0.923 |
FU | 0.610117 |
CYP1A2-inh | 0.035 |
CYP1A2-sub | 0.162 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.667 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.336 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.175 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.266 |
CL | 5.519 |
T12 | 0.364 |
hERG | 0.011 |
Ames | 0.071 |
ROA | 0.396 |
SkinSen | 0.037 |
Carcinogencity | 0.136 |
EI | 0.014 |
Respiratory | 0.815 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.91895 |