Chemoinformaics analysis of METHYL (1R,9R,10R,12R,19S)-12-ETHYL-10-HYDROXY-5-METHOXY-8-METHYL-8,16-DIAZAPENTACYCLO[10.6.1.01,9.02,7.016,19]NONADECA-2(7),3,5,13-TETRAENE-10-CARBOXYLATE
Molecular Weight | 398.503 | nRot | 3 |
Heavy Atom Molecular Weight | 368.263 | nRig | 0 |
Exact Molecular Weight | 398.221 | nRing | 5 |
Solubility: LogS | -7.766 | nHRing | 3 |
Solubility: LogP | 12.001 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 59 | 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 | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
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 | 63.8218 |
nHD | 1 | BPOL | 37.8562 |
QED | 0.17 |
Synth | 1.064 |
Natural Product Likeliness | 0.098 |
NR-PPAR-gamma | 0.06 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5.205 |
MDCK | 0.00000424 |
BBB | 0.008 |
PPB | 0.995387 |
VDSS | 4.893 |
FU | 0.00964202 |
CYP1A2-inh | 0.052 |
CYP1A2-sub | 0.141 |
CYP2c19-inh | 0.134 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.97 |
CYP2d6-inh | 0.091 |
CYP2d6-sub | 0.022 |
CYP3a4-inh | 0.15 |
CYP3a4-sub | 0.017 |
CL | 4.377 |
T12 | 0.013 |
hERG | 0.436 |
Ames | 0.008 |
ROA | 0.017 |
SkinSen | 0.974 |
Carcinogencity | 0.019 |
EI | 0.927 |
Respiratory | 0.266 |
NR-Aromatase | 0.08 |
Antiviral | Yes |
Prediction | 0.69375 |