Chemoinformaics analysis of METHYL (1R,11R,12S,17S)-12-ETHYL-12-HYDROXY-8,14-DIAZAPENTACYCLO[9.5.2.01,9.02,7.014,17]OCTADECA-2,4,6,9-TETRAENE-10-CARBOXYLATE
Molecular Weight | 340.423 | nRot | 2 |
Heavy Atom Molecular Weight | 316.231 | nRig | 0 |
Exact Molecular Weight | 340.179 | nRing | 5 |
Solubility: LogS | -6.601 | nHRing | 3 |
Solubility: LogP | 7.061 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | 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 | 5 | APOL | 54.009 |
nHD | 2 | BPOL | 28.961 |
QED | 0.252 |
Synth | 2.013 |
Natural Product Likeliness | 0.359 |
NR-PPAR-gamma | 0.018 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.018 |
Pgp-sub | 0.015 |
HIA | 0.002 |
CACO-2 | -4.671 |
MDCK | 0.0000142 |
BBB | 0.146 |
PPB | 0.975892 |
VDSS | 1.586 |
FU | 0.018742 |
CYP1A2-inh | 0.171 |
CYP1A2-sub | 0.36 |
CYP2c19-inh | 0.318 |
CYP2c19-sub | 0.402 |
CYP2c9-inh | 0.158 |
CYP2c9-sub | 0.741 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.059 |
CYP3a4-inh | 0.18 |
CYP3a4-sub | 0.096 |
CL | 5.345 |
T12 | 0.062 |
hERG | 0.177 |
Ames | 0.005 |
ROA | 0.017 |
SkinSen | 0.949 |
Carcinogencity | 0.04 |
EI | 0.949 |
Respiratory | 0.264 |
NR-Aromatase | 0.271 |
Antiviral | No |
Prediction | 0.611015 |