Chemoinformaics analysis of METHYL (1S,10R,12R,19S)-12-ETHYL-10-HYDROXY-8-METHYL-8-AZA-16-AZONIAPENTACYCLO[10.6.1.01,9.02,7.016,19]NONADECA-2,4,6,13-TETRAENE-10-CARBOXYLATE
Molecular Weight | 369.485 | nRot | 2 |
Heavy Atom Molecular Weight | 340.253 | nRig | 1 |
Exact Molecular Weight | 369.217 | nRing | 5 |
Solubility: LogS | -6.689 | nHRing | 3 |
Solubility: LogP | 10.993 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 60.683 |
nHD | 2 | BPOL | 34.547 |
QED | 0.126 |
Synth | 2.602 |
Natural Product Likeliness | 0.739 |
NR-PPAR-gamma | 0.927 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.093 |
HIA | 0.006 |
CACO-2 | -5.176 |
MDCK | 0.00000626 |
BBB | 0.003 |
PPB | 0.979524 |
VDSS | 1.304 |
FU | 0.00792282 |
CYP1A2-inh | 0.048 |
CYP1A2-sub | 0.154 |
CYP2c19-inh | 0.102 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.033 |
CYP2c9-sub | 0.975 |
CYP2d6-inh | 0.08 |
CYP2d6-sub | 0.023 |
CYP3a4-inh | 0.178 |
CYP3a4-sub | 0.014 |
CL | 5.503 |
T12 | 0.063 |
hERG | 0.383 |
Ames | 0.005 |
ROA | 0.004 |
SkinSen | 0.958 |
Carcinogencity | 0.017 |
EI | 0.903 |
Respiratory | 0.898 |
NR-Aromatase | 0.109 |
Antiviral | No |
Prediction | 0.776757 |