Chemoinformaics analysis of 2-BENZYL-1,3-DIHYDROXYANTHRACENE-9,10-DIONE
Molecular Weight | 330.339 | nRot | 2 |
Heavy Atom Molecular Weight | 316.227 | nRig | 25 |
Exact Molecular Weight | 330.089 | nRing | 4 |
Solubility: LogS | -4.175 | nHRing | 0 |
Solubility: LogP | 3.914 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 3 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 4 | No. of Arom Bond | 18 |
nHA | 4 | APOL | 47.6131 |
nHD | 2 | BPOL | 15.7809 |
QED | 0.406 |
Synth | 2.517 |
Natural Product Likeliness | 0.604 |
NR-PPAR-gamma | 0.974 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.065 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -5.154 |
MDCK | 0.0000162 |
BBB | 0.105 |
PPB | 1.00651 |
VDSS | 0.354 |
FU | 0.00591014 |
CYP1A2-inh | 0.958 |
CYP1A2-sub | 0.128 |
CYP2c19-inh | 0.623 |
CYP2c19-sub | 0.095 |
CYP2c9-inh | 0.788 |
CYP2c9-sub | 0.631 |
CYP2d6-inh | 0.501 |
CYP2d6-sub | 0.239 |
CYP3a4-inh | 0.323 |
CYP3a4-sub | 0.132 |
CL | 2.793 |
T12 | 0.375 |
hERG | 0.029 |
Ames | 0.778 |
ROA | 0.481 |
SkinSen | 0.607 |
Carcinogencity | 0.783 |
EI | 0.254 |
Respiratory | 0.675 |
NR-Aromatase | 0.662 |
Antiviral | Yes |
Prediction | 0.663119 |