Chemoinformaics analysis of 4H-Dibenzo(de,g)quinoline-1,10-diol, 5,6,6a,7-tetrahydro-2-methoxy-6-methyl-11-(4-(((1S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (6aR)-
Molecular Weight | 608.735 | nRot | 7 |
Heavy Atom Molecular Weight | 568.415 | nRig | 37 |
Exact Molecular Weight | 608.289 | nRing | 7 |
Solubility: LogS | -4.869 | nHRing | 2 |
Solubility: LogP | 5.624 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 4 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 37 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 6 | No. of Arom Bond | 24 |
nHA | 8 | APOL | 95.4737 |
nHD | 2 | BPOL | 50.4923 |
QED | 0.248 |
Synth | 3.835 |
Natural Product Likeliness | 1.118 |
NR-PPAR-gamma | 0.011 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.994 |
Pgp-sub | 0.207 |
HIA | 0.005 |
CACO-2 | -5.617 |
MDCK | 0.0000197 |
BBB | 0.336 |
PPB | 0.918469 |
VDSS | 1.402 |
FU | 0.0819803 |
CYP1A2-inh | 0.066 |
CYP1A2-sub | 0.971 |
CYP2c19-inh | 0.058 |
CYP2c19-sub | 0.943 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.536 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.958 |
CYP3a4-inh | 0.074 |
CYP3a4-sub | 0.946 |
CL | 10.028 |
T12 | 0.266 |
hERG | 0.932 |
Ames | 0.203 |
ROA | 0.409 |
SkinSen | 0.842 |
Carcinogencity | 0.034 |
EI | 0.005 |
Respiratory | 0.295 |
NR-Aromatase | 0.172 |
Antiviral | Yes |
Prediction | 0.901578 |