Chemoinformaics analysis of 7-HYDROXY-3-(3-HYDROXY-2,2-DIMETHYL-3,4-DIHYDROCHROMEN-6-YL)CHROMEN-4-ONE
Molecular Weight | 338.359 | nRot | 1 |
Heavy Atom Molecular Weight | 320.215 | nRig | 18 |
Exact Molecular Weight | 338.115 | nRing | 4 |
Solubility: LogS | -1.961 | nHRing | 2 |
Solubility: LogP | 2.505 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 49.4123 |
nHD | 2 | BPOL | 22.3977 |
QED | 0.486 |
Synth | 3.572 |
Natural Product Likeliness | 0.791 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.015 |
Pgp-sub | 1 |
HIA | 0.733 |
CACO-2 | -5.739 |
MDCK | 0.00000157 |
BBB | 0.161 |
PPB | 0.569133 |
VDSS | 0.746 |
FU | 0.676129 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.065 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.576 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.011 |
CYP2d6-inh | 0.445 |
CYP2d6-sub | 0.602 |
CYP3a4-inh | 0.04 |
CYP3a4-sub | 0.42 |
CL | 5.779 |
T12 | 0.14 |
hERG | 0.194 |
Ames | 0.011 |
ROA | 0.301 |
SkinSen | 0.965 |
Carcinogencity | 0.014 |
EI | 0.011 |
Respiratory | 0.935 |
NR-Aromatase | 0.018 |
Antiviral | Yes |
Prediction | 0.766251 |