Chemoinformaics analysis of 7-HYDROXY-6-METHYL-2H-1-BENZOPYRAN-2-ONE
Molecular Weight | 176.171 | nRot | 0 |
Heavy Atom Molecular Weight | 168.107 | nRig | 12 |
Exact Molecular Weight | 176.047 | nRing | 2 |
Solubility: LogS | -2.218 | nHRing | 1 |
Solubility: LogP | 1.706 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | 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 | 10 |
No. of Oxygen atom | 3 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 24.4403 |
nHD | 1 | BPOL | 10.6297 |
QED | 0.623 |
Synth | 2.142 |
Natural Product Likeliness | 1.04 |
NR-PPAR-gamma | 0.026 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.994 |
HIA | 0.005 |
CACO-2 | -4.701 |
MDCK | 0.0000168 |
BBB | 0.068 |
PPB | 0.917088 |
VDSS | 0.479 |
FU | 0.0938712 |
CYP1A2-inh | 0.969 |
CYP1A2-sub | 0.935 |
CYP2c19-inh | 0.295 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.083 |
CYP2c9-sub | 0.804 |
CYP2d6-inh | 0.471 |
CYP2d6-sub | 0.865 |
CYP3a4-inh | 0.344 |
CYP3a4-sub | 0.277 |
CL | 13.876 |
T12 | 0.8 |
hERG | 0.055 |
Ames | 0.044 |
ROA | 0.115 |
SkinSen | 0.497 |
Carcinogencity | 0.801 |
EI | 0.985 |
Respiratory | 0.288 |
NR-Aromatase | 0.063 |
Antiviral | No |
Prediction | 0.780665 |