Chemoinformaics analysis of 4H-Dibenzo(de,g)quinoline-1,2-diol, 5,6,6a,7-tetrahydro-9,10-dimethoxy-6-methyl-, (6aS)-
Molecular Weight | 327.38 | nRot | 2 |
Heavy Atom Molecular Weight | 306.212 | nRig | 20 |
Exact Molecular Weight | 327.147 | nRing | 4 |
Solubility: LogS | -1.667 | nHRing | 1 |
Solubility: LogP | 2.243 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 50.0407 |
nHD | 2 | BPOL | 26.2493 |
QED | 0.831 |
Synth | 3.068 |
Natural Product Likeliness | 1.575 |
NR-PPAR-gamma | 0.187 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.279 |
HIA | 0.013 |
CACO-2 | -4.815 |
MDCK | 0.0000114 |
BBB | 0.929 |
PPB | 0.909541 |
VDSS | 1.613 |
FU | 0.109099 |
CYP1A2-inh | 0.321 |
CYP1A2-sub | 0.954 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.798 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.533 |
CYP2d6-inh | 0.146 |
CYP2d6-sub | 0.91 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.896 |
CL | 12.439 |
T12 | 0.791 |
hERG | 0.427 |
Ames | 0.429 |
ROA | 0.232 |
SkinSen | 0.791 |
Carcinogencity | 0.036 |
EI | 0.009 |
Respiratory | 0.858 |
NR-Aromatase | 0.126 |
Antiviral | Yes |
Prediction | 0.799524 |