Chemoinformaics analysis of Anthracene
Molecular Weight | 178.234 | nRot | 0 |
Heavy Atom Molecular Weight | 168.154 | nRig | 17 |
Exact Molecular Weight | 178.078 | nRing | 3 |
Solubility: LogS | -3.941 | nHRing | 0 |
Solubility: LogP | 3.571 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 3 |
nHetero | 0 | 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 | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 0 | No. of Arom Bond | 16 |
nHA | 0 | APOL | 30.0479 |
nHD | 0 | BPOL | 10.0321 |
QED | 0.894 |
Synth | 2.487 |
Natural Product Likeliness | 1.074 |
NR-PPAR-gamma | 0.179 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.688 |
MDCK | 0.0000146 |
BBB | 0.188 |
PPB | 0.972583 |
VDSS | 1.305 |
FU | 0.0181378 |
CYP1A2-inh | 0.944 |
CYP1A2-sub | 0.957 |
CYP2c19-inh | 0.969 |
CYP2c19-sub | 0.434 |
CYP2c9-inh | 0.871 |
CYP2c9-sub | 0.961 |
CYP2d6-inh | 0.817 |
CYP2d6-sub | 0.938 |
CYP3a4-inh | 0.824 |
CYP3a4-sub | 0.592 |
CL | 12.522 |
T12 | 0.315 |
hERG | 0.219 |
Ames | 0.642 |
ROA | 0.129 |
SkinSen | 0.748 |
Carcinogencity | 0.566 |
EI | 0.886 |
Respiratory | 0.29 |
NR-Aromatase | 0.647 |
Antiviral | Yes |
Prediction | 0.665825 |