Chemoinformaics analysis of (3R)-7-(4,5-DIMETHOXY-2-METHYLNAPHTHALEN-1-YL)-6,8-DIMETHOXY-1,3-DIMETHYL-3,4-DIHYDROISOQUINOLINE
Molecular Weight | 419.521 | nRot | 5 |
Heavy Atom Molecular Weight | 390.289 | nRig | 22 |
Exact Molecular Weight | 419.21 | nRing | 4 |
Solubility: LogS | -7.015 | nHRing | 1 |
Solubility: LogP | 5.608 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 16 |
No. of Oxygen atom | 4 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 67.065 |
nHD | 0 | BPOL | 37.177 |
QED | 0.54 |
Synth | 3.301 |
Natural Product Likeliness | 1.329 |
NR-PPAR-gamma | 0.08 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.919 |
Pgp-sub | 0.085 |
HIA | 0.011 |
CACO-2 | -5.065 |
MDCK | 0.0000321 |
BBB | 0.22 |
PPB | 0.785518 |
VDSS | 0.594 |
FU | 0.0496831 |
CYP1A2-inh | 0.178 |
CYP1A2-sub | 0.986 |
CYP2c19-inh | 0.262 |
CYP2c19-sub | 0.929 |
CYP2c9-inh | 0.248 |
CYP2c9-sub | 0.921 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.942 |
CYP3a4-inh | 0.311 |
CYP3a4-sub | 0.91 |
CL | 3.179 |
T12 | 0.046 |
hERG | 0.534 |
Ames | 0.177 |
ROA | 0.497 |
SkinSen | 0.043 |
Carcinogencity | 0.039 |
EI | 0.061 |
Respiratory | 0.569 |
NR-Aromatase | 0.827 |
Antiviral | Yes |
Prediction | 0.77179 |