Chemoinformaics analysis of METHYL (2R)-2-[(2S,3R,12BS)-3-ETHYL-1,2,3,4,6,7,12,12B-OCTAHYDROINDOLO[2,3-A]QUINOLIZIN-2-YL]-3-HYDROXYPROPANOATE
Molecular Weight | 356.466 | nRot | 4 |
Heavy Atom Molecular Weight | 328.242 | nRig | 1 |
Exact Molecular Weight | 356.21 | nRing | 4 |
Solubility: LogS | -7.598 | nHRing | 3 |
Solubility: LogP | 14.659 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 3 | No. of Arom Bond | 10 |
nHA | 4 | APOL | 58.3462 |
nHD | 2 | BPOL | 32.9738 |
QED | 0.083 |
Synth | 1.78 |
Natural Product Likeliness | 0.183 |
NR-PPAR-gamma | 0.795 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -5.356 |
MDCK | 0.00000133 |
BBB | 0.001 |
PPB | 1.0357 |
VDSS | 3.66 |
FU | 0.00298267 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.104 |
CYP2c19-inh | 0.086 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.998 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.007 |
CYP3a4-inh | 0.06 |
CYP3a4-sub | 0.002 |
CL | 2.84 |
T12 | 0.026 |
hERG | 0.626 |
Ames | 0.005 |
ROA | 0.004 |
SkinSen | 0.981 |
Carcinogencity | 0.013 |
EI | 0.905 |
Respiratory | 0.452 |
NR-Aromatase | 0.064 |
Antiviral | No |
Prediction | 0.658144 |