Chemoinformaics analysis of METHYL 2-[(3Z)-3-ETHYLIDENE-2,4,6,7,12,12B-HEXAHYDRO-1H-INDOLO[2,3-A]QUINOLIZIN-2-YL]-3-HYDROXYPROPANOATE
Molecular Weight | 354.45 | nRot | 3 |
Heavy Atom Molecular Weight | 328.242 | nRig | 22 |
Exact Molecular Weight | 354.194 | nRing | 4 |
Solubility: LogS | -2.583 | nHRing | 3 |
Solubility: LogP | -0.731 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | 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 | 26 | 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 | 57.0126 |
nHD | 2 | BPOL | 30.9674 |
QED | 0.364 |
Synth | 4.844 |
Natural Product Likeliness | 1.837 |
NR-PPAR-gamma | 0.286 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.997 |
HIA | 0.884 |
CACO-2 | -5.962 |
MDCK | 0.000049 |
BBB | 0.269 |
PPB | 0.792817 |
VDSS | 1.122 |
FU | 0.182975 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.068 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.662 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.471 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.14 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.03 |
CL | 1.384 |
T12 | 0.303 |
hERG | 0.005 |
Ames | 0.68 |
ROA | 0.427 |
SkinSen | 0.063 |
Carcinogencity | 0.188 |
EI | 0.007 |
Respiratory | 0.035 |
NR-Aromatase | 0.929 |
Antiviral | No |
Prediction | 0.555649 |