Chemoinformaics analysis of METHYL (1R,12R,19R)-12-(1-ACETYLOXYETHYL)-8,16-DIAZAPENTACYCLO[10.6.1.01,9.02,7.016,19]NONADECA-2,4,6,9-TETRAENE-10-CARBOXYLATE
Molecular Weight | 396.487 | nRot | 3 |
Heavy Atom Molecular Weight | 368.263 | nRig | 1 |
Exact Molecular Weight | 396.205 | nRing | 5 |
Solubility: LogS | -3.284 | nHRing | 3 |
Solubility: LogP | 4.304 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 23 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 62.4882 |
nHD | 1 | BPOL | 35.5778 |
QED | 0.558 |
Synth | 1.558 |
Natural Product Likeliness | 0.533 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.065 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.871 |
MDCK | 0.0000317 |
BBB | 0.66 |
PPB | 0.955693 |
VDSS | 0.287 |
FU | 0.0281695 |
CYP1A2-inh | 0.111 |
CYP1A2-sub | 0.314 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.515 |
CYP2c9-inh | 0.188 |
CYP2c9-sub | 0.979 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.103 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.033 |
CL | 2.361 |
T12 | 0.786 |
hERG | 0.024 |
Ames | 0.006 |
ROA | 0.059 |
SkinSen | 0.549 |
Carcinogencity | 0.109 |
EI | 0.987 |
Respiratory | 0.649 |
NR-Aromatase | 0.022 |
Antiviral | Yes |
Prediction | 0.651911 |