Chemoinformaics analysis of (6AS)-9-[2-[[(1S)-6,7-DIMETHOXY-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]METHYL]-4,5-DIMETHOXYPHENOXY]-1,2,3,10-TETRAMETHOXY-6-METHYL-5,6,6A,7-TETRAHYDRO-4H-DIBENZO[DE,G]QUINOLINE
Molecular Weight | 726.867 | nRot | 12 |
Heavy Atom Molecular Weight | 676.467 | nRig | 8 |
Exact Molecular Weight | 726.352 | nRing | 7 |
Solubility: LogS | -4.715 | nHRing | 2 |
Solubility: LogP | 7.936 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 103 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 53 | No. of Aromatic Carbocycles | 4 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 42 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 9 | No. of Arom Bond | 24 |
nHA | 11 | APOL | 112.898 |
nHD | 0 | BPOL | 69.2044 |
QED | 0.191 |
Synth | 2.573 |
Natural Product Likeliness | 1.071 |
NR-PPAR-gamma | 0.975 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.561 |
Pgp-sub | 0.037 |
HIA | 0.009 |
CACO-2 | -4.952 |
MDCK | 0.0000141 |
BBB | 0.107 |
PPB | 1.00013 |
VDSS | 8.225 |
FU | 0.012443 |
CYP1A2-inh | 0.778 |
CYP1A2-sub | 0.348 |
CYP2c19-inh | 0.683 |
CYP2c19-sub | 0.126 |
CYP2c9-inh | 0.366 |
CYP2c9-sub | 0.984 |
CYP2d6-inh | 0.78 |
CYP2d6-sub | 0.93 |
CYP3a4-inh | 0.612 |
CYP3a4-sub | 0.052 |
CL | 7.008 |
T12 | 0.45 |
hERG | 0.157 |
Ames | 0.021 |
ROA | 0.023 |
SkinSen | 0.984 |
Carcinogencity | 0.072 |
EI | 0.964 |
Respiratory | 0.728 |
NR-Aromatase | 0.825 |
Antiviral | Yes |
Prediction | 0.962518 |