Chemoinformaics analysis of 7-HYDROXY-6-(3-HYDROXY-3-METHYLBUTYL)CHROMEN-2-ONE
Molecular Weight | 248.278 | nRot | 3 |
Heavy Atom Molecular Weight | 232.15 | nRig | 30 |
Exact Molecular Weight | 248.105 | nRing | 2 |
Solubility: LogS | -6.349 | nHRing | 1 |
Solubility: LogP | 4.404 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 37.2567 |
nHD | 2 | BPOL | 18.6553 |
QED | 0.626 |
Synth | 2.697 |
Natural Product Likeliness | 1.004 |
NR-PPAR-gamma | 0.053 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.11 |
Pgp-sub | 0 |
HIA | 0.001 |
CACO-2 | -5.029 |
MDCK | 0.0000473 |
BBB | 0.046 |
PPB | 0.971085 |
VDSS | 0.708 |
FU | 0.00739229 |
CYP1A2-inh | 0.989 |
CYP1A2-sub | 0.154 |
CYP2c19-inh | 0.979 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.819 |
CYP2c9-sub | 0.94 |
CYP2d6-inh | 0.908 |
CYP2d6-sub | 0.93 |
CYP3a4-inh | 0.888 |
CYP3a4-sub | 0.099 |
CL | 15.539 |
T12 | 0.164 |
hERG | 0.048 |
Ames | 0.722 |
ROA | 0.049 |
SkinSen | 0.377 |
Carcinogencity | 0.937 |
EI | 0.128 |
Respiratory | 0.13 |
NR-Aromatase | 0.261 |
Antiviral | No |
Prediction | 0.621489 |