Chemoinformaics analysis of 2-METHYLANTHRAQUINONE
Molecular Weight | 222.243 | nRot | 0 |
Heavy Atom Molecular Weight | 212.163 | nRig | 18 |
Exact Molecular Weight | 222.068 | nRing | 3 |
Solubility: LogS | -5.673 | nHRing | 0 |
Solubility: LogP | 3.876 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 33.3219 |
nHD | 0 | BPOL | 11.7681 |
QED | 0.586 |
Synth | 1.683 |
Natural Product Likeliness | -0.011 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.578 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.673 |
MDCK | 0.0000173 |
BBB | 0.139 |
PPB | 0.992899 |
VDSS | 0.784 |
FU | 0.010911 |
CYP1A2-inh | 0.933 |
CYP1A2-sub | 0.681 |
CYP2c19-inh | 0.58 |
CYP2c19-sub | 0.089 |
CYP2c9-inh | 0.532 |
CYP2c9-sub | 0.408 |
CYP2d6-inh | 0.072 |
CYP2d6-sub | 0.284 |
CYP3a4-inh | 0.509 |
CYP3a4-sub | 0.202 |
CL | 2.516 |
T12 | 0.07 |
hERG | 0.066 |
Ames | 0.717 |
ROA | 0.165 |
SkinSen | 0.066 |
Carcinogencity | 0.919 |
EI | 0.979 |
Respiratory | 0.049 |
NR-Aromatase | 0.329 |
Antiviral | No |
Prediction | 0.631621 |