Chemoinformaics analysis of 1,3,8-TRIHYDROXY-6-METHYL-10-(2,4,5-TRIHYDROXY-7-METHYL-10-OXO-9H-ANTHRACEN-9-YL)-10H-ANTHRACEN-9-ONE
Molecular Weight | 510.498 | nRot | 1 |
Heavy Atom Molecular Weight | 488.322 | nRig | 17 |
Exact Molecular Weight | 510.131 | nRing | 6 |
Solubility: LogS | -4.693 | nHRing | 0 |
Solubility: LogP | 2.999 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 4 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 8 | No. of Arom Bond | 24 |
nHA | 8 | APOL | 71.1854 |
nHD | 6 | BPOL | 23.8066 |
QED | 0.657 |
Synth | 3.462 |
Natural Product Likeliness | 1.976 |
NR-PPAR-gamma | 0.021 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.054 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.763 |
MDCK | 0.0000223 |
BBB | 0.034 |
PPB | 0.975304 |
VDSS | 0.825 |
FU | 0.012922 |
CYP1A2-inh | 0.984 |
CYP1A2-sub | 0.886 |
CYP2c19-inh | 0.913 |
CYP2c19-sub | 0.295 |
CYP2c9-inh | 0.783 |
CYP2c9-sub | 0.644 |
CYP2d6-inh | 0.921 |
CYP2d6-sub | 0.278 |
CYP3a4-inh | 0.808 |
CYP3a4-sub | 0.196 |
CL | 3.164 |
T12 | 0.037 |
hERG | 0.022 |
Ames | 0.946 |
ROA | 0.318 |
SkinSen | 0.619 |
Carcinogencity | 0.927 |
EI | 0.953 |
Respiratory | 0.318 |
NR-Aromatase | 0.501 |
Antiviral | Yes |
Prediction | 0.72245 |