Chemoinformaics analysis of methyl (1s,10s,15r,17s,18s)-17-ethyl-10-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4,6,8-tetraene-1-carboxylate
Molecular Weight | 354.45 | nRot | 2 |
Heavy Atom Molecular Weight | 328.242 | nRig | 24 |
Exact Molecular Weight | 354.194 | nRing | 6 |
Solubility: LogS | -4.188 | nHRing | 4 |
Solubility: LogP | 2.342 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 21 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 57.0126 |
nHD | 1 | BPOL | 31.5374 |
QED | 0.83 |
Synth | 5.538 |
Natural Product Likeliness | 2.157 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.029 |
Pgp-sub | 0.993 |
HIA | 0.018 |
CACO-2 | -4.897 |
MDCK | 0.0000287 |
BBB | 0.887 |
PPB | 0.460469 |
VDSS | 4.339 |
FU | 0.562941 |
CYP1A2-inh | 0.219 |
CYP1A2-sub | 0.889 |
CYP2c19-inh | 0.443 |
CYP2c19-sub | 0.897 |
CYP2c9-inh | 0.261 |
CYP2c9-sub | 0.118 |
CYP2d6-inh | 0.414 |
CYP2d6-sub | 0.726 |
CYP3a4-inh | 0.609 |
CYP3a4-sub | 0.913 |
CL | 8.533 |
T12 | 0.087 |
hERG | 0.054 |
Ames | 0.498 |
ROA | 0.95 |
SkinSen | 0.227 |
Carcinogencity | 0.954 |
EI | 0.025 |
Respiratory | 0.965 |
NR-Aromatase | 0.909 |
Antiviral | No |
Prediction | 0.712343 |