Chemoinformaics analysis of 4-METHYL-2-(2-METHYLPROP-1-ENYL)-3,6-DIHYDRO-2H-PYRAN
Molecular Weight | 152.237 | nRot | 1 |
Heavy Atom Molecular Weight | 136.109 | nRig | 7 |
Exact Molecular Weight | 152.12 | nRing | 1 |
Solubility: LogS | -2.742 | nHRing | 1 |
Solubility: LogP | 3.766 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 28.1707 |
nHD | 0 | BPOL | 17.7873 |
QED | 0.525 |
Synth | 3.803 |
Natural Product Likeliness | 3.186 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.025 |
Pgp-sub | 0.008 |
HIA | 0.005 |
CACO-2 | -4.347 |
MDCK | 0.0000188 |
BBB | 0.595 |
PPB | 0.849194 |
VDSS | 1.921 |
FU | 0.112151 |
CYP1A2-inh | 0.541 |
CYP1A2-sub | 0.514 |
CYP2c19-inh | 0.169 |
CYP2c19-sub | 0.812 |
CYP2c9-inh | 0.05 |
CYP2c9-sub | 0.146 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.229 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.323 |
CL | 12.217 |
T12 | 0.315 |
hERG | 0.016 |
Ames | 0.886 |
ROA | 0.018 |
SkinSen | 0.787 |
Carcinogencity | 0.707 |
EI | 0.967 |
Respiratory | 0.029 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.918863 |