Chemoinformaics analysis of 1(2H)-Anthracenone, 3,4-dihydro-3,8,9-trihydroxy-6-methoxy-3-methyl-
Molecular Weight | 288.299 | nRot | 1 |
Heavy Atom Molecular Weight | 272.171 | nRig | 17 |
Exact Molecular Weight | 288.1 | nRing | 3 |
Solubility: LogS | -3.706 | nHRing | 0 |
Solubility: LogP | 3.114 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | 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 | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 41.3987 |
nHD | 3 | BPOL | 18.6553 |
QED | 0.748 |
Synth | 3.254 |
Natural Product Likeliness | 1.925 |
NR-PPAR-gamma | 0.961 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.004 |
HIA | 0.091 |
CACO-2 | -4.933 |
MDCK | 0.0000105 |
BBB | 0.043 |
PPB | 0.958643 |
VDSS | 1.076 |
FU | 0.0510358 |
CYP1A2-inh | 0.949 |
CYP1A2-sub | 0.844 |
CYP2c19-inh | 0.168 |
CYP2c19-sub | 0.158 |
CYP2c9-inh | 0.407 |
CYP2c9-sub | 0.836 |
CYP2d6-inh | 0.582 |
CYP2d6-sub | 0.423 |
CYP3a4-inh | 0.428 |
CYP3a4-sub | 0.138 |
CL | 13.389 |
T12 | 0.578 |
hERG | 0.017 |
Ames | 0.497 |
ROA | 0.119 |
SkinSen | 0.765 |
Carcinogencity | 0.044 |
EI | 0.269 |
Respiratory | 0.684 |
NR-Aromatase | 0.074 |
Antiviral | Yes |
Prediction | 0.7976 |