Chemoinformaics analysis of (6AS)-1,2,11-TRIMETHOXY-5,6,6A,7-TETRAHYDRO-4H-DIBENZO[DE,G]QUINOLIN-10-OL
Molecular Weight | 327.38 | nRot | 3 |
Heavy Atom Molecular Weight | 306.212 | nRig | 20 |
Exact Molecular Weight | 327.147 | nRing | 4 |
Solubility: LogS | -1.423 | nHRing | 1 |
Solubility: LogP | 1.848 | 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 | 26.8453 |
QED | 0.908 |
Synth | 3.18 |
Natural Product Likeliness | 1.882 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.902 |
HIA | 0.004 |
CACO-2 | -5.092 |
MDCK | 0.0000123 |
BBB | 0.938 |
PPB | 0.781343 |
VDSS | 1.754 |
FU | 0.1689 |
CYP1A2-inh | 0.201 |
CYP1A2-sub | 0.949 |
CYP2c19-inh | 0.086 |
CYP2c19-sub | 0.865 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.614 |
CYP2d6-inh | 0.09 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.061 |
CYP3a4-sub | 0.915 |
CL | 3.415 |
T12 | 0.274 |
hERG | 0.703 |
Ames | 0.458 |
ROA | 0.804 |
SkinSen | 0.321 |
Carcinogencity | 0.037 |
EI | 0.01 |
Respiratory | 0.895 |
NR-Aromatase | 0.634 |
Antiviral | Yes |
Prediction | 0.799524 |