Chemoinformaics analysis of 6-Hexyltetrahydro-2H-pyran-2-one
Molecular Weight | 184.279 | nRot | 5 |
Heavy Atom Molecular Weight | 164.119 | nRig | 7 |
Exact Molecular Weight | 184.146 | nRing | 1 |
Solubility: LogS | -3.435 | nHRing | 1 |
Solubility: LogP | 3.571 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 11 | 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 | 33.3099 |
nHD | 0 | BPOL | 22.6681 |
QED | 0.485 |
Synth | 2.614 |
Natural Product Likeliness | 1.721 |
NR-PPAR-gamma | 0.968 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.954 |
Pgp-sub | 0.004 |
HIA | 0.003 |
CACO-2 | -4.51 |
MDCK | 0.0000371 |
BBB | 0.852 |
PPB | 0.92589 |
VDSS | 0.686 |
FU | 0.0757965 |
CYP1A2-inh | 0.38 |
CYP1A2-sub | 0.365 |
CYP2c19-inh | 0.143 |
CYP2c19-sub | 0.182 |
CYP2c9-inh | 0.09 |
CYP2c9-sub | 0.893 |
CYP2d6-inh | 0.088 |
CYP2d6-sub | 0.304 |
CYP3a4-inh | 0.296 |
CYP3a4-sub | 0.193 |
CL | 7.869 |
T12 | 0.628 |
hERG | 0.024 |
Ames | 0.013 |
ROA | 0.013 |
SkinSen | 0.943 |
Carcinogencity | 0.492 |
EI | 0.902 |
Respiratory | 0.253 |
NR-Aromatase | 0.037 |
Antiviral | No |
Prediction | 0.639029 |