Chemoinformaics analysis of 2H-PYRAN-3(4H)-ONE, 6-ETHENYLDIHYDRO-2,2,6-TRIMETHYL-
Molecular Weight | 168.236 | nRot | 1 |
Heavy Atom Molecular Weight | 152.108 | nRig | 8 |
Exact Molecular Weight | 168.115 | nRing | 1 |
Solubility: LogS | -1.147 | nHRing | 1 |
Solubility: LogP | 1.558 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 28.9727 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.56 |
Synth | 3.819 |
Natural Product Likeliness | 2.946 |
NR-PPAR-gamma | 0.018 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.009 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -4.474 |
MDCK | 0.0000254 |
BBB | 0.961 |
PPB | 0.703148 |
VDSS | 1.001 |
FU | 0.321849 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.815 |
CYP2c19-inh | 0.099 |
CYP2c19-sub | 0.927 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.558 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.72 |
CYP3a4-inh | 0.104 |
CYP3a4-sub | 0.548 |
CL | 7.447 |
T12 | 0.879 |
hERG | 0.007 |
Ames | 0.398 |
ROA | 0.11 |
SkinSen | 0.171 |
Carcinogencity | 0.467 |
EI | 0.797 |
Respiratory | 0.849 |
NR-Aromatase | 0.015 |
Antiviral | No |
Prediction | 0.948014 |