Chemoinformaics analysis of (6AS)-1,11-DIMETHOXY-5,6,6A,7-TETRAHYDRO-4H-DIBENZO[DE,G]QUINOLINE-2,10-DIOL
Molecular Weight | 313.353 | nRot | 2 |
Heavy Atom Molecular Weight | 294.201 | nRig | 20 |
Exact Molecular Weight | 313.131 | nRing | 4 |
Solubility: LogS | -1.91 | nHRing | 1 |
Solubility: LogP | 1.418 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | 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 | 47.0371 |
nHD | 3 | BPOL | 23.1029 |
QED | 0.795 |
Synth | 3.329 |
Natural Product Likeliness | 2.024 |
NR-PPAR-gamma | 0.079 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.68 |
HIA | 0.008 |
CACO-2 | -5.232 |
MDCK | 0.0000105 |
BBB | 0.693 |
PPB | 0.712659 |
VDSS | 1.602 |
FU | 0.190788 |
CYP1A2-inh | 0.398 |
CYP1A2-sub | 0.888 |
CYP2c19-inh | 0.051 |
CYP2c19-sub | 0.52 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.572 |
CYP2d6-inh | 0.129 |
CYP2d6-sub | 0.884 |
CYP3a4-inh | 0.051 |
CYP3a4-sub | 0.827 |
CL | 4.182 |
T12 | 0.379 |
hERG | 0.725 |
Ames | 0.64 |
ROA | 0.704 |
SkinSen | 0.664 |
Carcinogencity | 0.043 |
EI | 0.01 |
Respiratory | 0.839 |
NR-Aromatase | 0.387 |
Antiviral | Yes |
Prediction | 0.802421 |