Chemoinformaics analysis of 2-[[(6AS)-1,2,10-TRIMETHOXY-6-METHYL-5,6,6A,7-TETRAHYDRO-4H-DIBENZO[DE,G]QUINOLIN-9-YL]OXY]-4,5-DIMETHOXYBENZALDEHYDE
Molecular Weight | 505.567 | nRot | 8 |
Heavy Atom Molecular Weight | 474.319 | nRig | 27 |
Exact Molecular Weight | 505.21 | nRing | 5 |
Solubility: LogS | -4.84 | nHRing | 1 |
Solubility: LogP | 3.984 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 3 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 31 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 18 |
No. of Oxygen atom | 7 | No. of Arom Bond | 18 |
nHA | 8 | APOL | 75.8146 |
nHD | 0 | BPOL | 44.0934 |
QED | 0.392 |
Synth | 3.293 |
Natural Product Likeliness | 1.009 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.928 |
Pgp-sub | 0.553 |
HIA | 0.007 |
CACO-2 | -5.196 |
MDCK | 0.0000322 |
BBB | 0.703 |
PPB | 0.686508 |
VDSS | 1.445 |
FU | 0.125955 |
CYP1A2-inh | 0.063 |
CYP1A2-sub | 0.981 |
CYP2c19-inh | 0.072 |
CYP2c19-sub | 0.949 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.84 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.934 |
CYP3a4-inh | 0.186 |
CYP3a4-sub | 0.936 |
CL | 7.044 |
T12 | 0.261 |
hERG | 0.66 |
Ames | 0.134 |
ROA | 0.813 |
SkinSen | 0.092 |
Carcinogencity | 0.028 |
EI | 0.007 |
Respiratory | 0.922 |
NR-Aromatase | 0.621 |
Antiviral | Yes |
Prediction | 0.864662 |