Chemoinformaics analysis of METHYL (1R,15S,18R,19S,20S)-18-HYDROXY-8-METHOXY-13-OXIDO-1,3,11,12,14,15,16,17,18,19,20,21-DODECAHYDROYOHIMBAN-13-IUM-19-CARBOXYLATE
Molecular Weight | 400.475 | nRot | 2 |
Heavy Atom Molecular Weight | 372.251 | nRig | 26 |
Exact Molecular Weight | 400.2 | nRing | 5 |
Solubility: LogS | -0.581 | nHRing | 3 |
Solubility: LogP | 1.44 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | 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 | 9 |
No. of Oxygen atom | 5 | No. of Arom Bond | 10 |
nHA | 5 | APOL | 61.6202 |
nHD | 2 | BPOL | 35.0078 |
QED | 0.459 |
Synth | 4.674 |
Natural Product Likeliness | 1.637 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 1 |
HIA | 0.975 |
CACO-2 | -5.703 |
MDCK | 0.0000709 |
BBB | 0.486 |
PPB | 0.14033 |
VDSS | 1.391 |
FU | 0.662806 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.963 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.777 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.78 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.81 |
CYP3a4-inh | 0.215 |
CYP3a4-sub | 0.915 |
CL | 9.277 |
T12 | 0.95 |
hERG | 0.043 |
Ames | 0.016 |
ROA | 0.882 |
SkinSen | 0.059 |
Carcinogencity | 0.26 |
EI | 0.013 |
Respiratory | 0.93 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.685689 |