Chemoinformaics analysis of METHYL (2R)-2-[(2S,3R,12BS)-3-ETHENYL-1,2,3,4,6,7,12,12B-OCTAHYDROINDOLO[2,3-A]QUINOLIZIN-2-YL]-3-HYDROXYPROPANOATE
Molecular Weight | 354.45 | nRot | 4 |
Heavy Atom Molecular Weight | 328.242 | nRig | 22 |
Exact Molecular Weight | 354.194 | nRing | 4 |
Solubility: LogS | -2.867 | nHRing | 3 |
Solubility: LogP | 2.694 | 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 | 0.654 |
Synth | 4.088 |
Natural Product Likeliness | 1.144 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.194 |
Pgp-sub | 0.013 |
HIA | 0.007 |
CACO-2 | -4.833 |
MDCK | 0.0000121 |
BBB | 0.663 |
PPB | 0.596466 |
VDSS | 1.282 |
FU | 0.366774 |
CYP1A2-inh | 0.157 |
CYP1A2-sub | 0.928 |
CYP2c19-inh | 0.068 |
CYP2c19-sub | 0.888 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.173 |
CYP2d6-inh | 0.579 |
CYP2d6-sub | 0.894 |
CYP3a4-inh | 0.555 |
CYP3a4-sub | 0.896 |
CL | 5.03 |
T12 | 0.277 |
hERG | 0.656 |
Ames | 0.017 |
ROA | 0.809 |
SkinSen | 0.064 |
Carcinogencity | 0.174 |
EI | 0.013 |
Respiratory | 0.958 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.61514 |