Chemoinformaics analysis of METHYL (1R,15S,17R,18R,19S,20S)-6,18-DIMETHOXY-17-(7-METHOXY-1,3-BENZODIOXOLE-5-CARBONYL)OXY-1,3,11,12,14,15,16,17,18,19,20,21-DODECAHYDROYOHIMBAN-19-CARBOXYLATE
Molecular Weight | 592.645 | nRot | 6 |
Heavy Atom Molecular Weight | 556.357 | nRig | 37 |
Exact Molecular Weight | 592.242 | nRing | 7 |
Solubility: LogS | -5.222 | nHRing | 4 |
Solubility: LogP | 3.913 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 32 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 15 |
No. of Oxygen atom | 9 | No. of Arom Bond | 16 |
nHA | 10 | APOL | 86.8625 |
nHD | 1 | BPOL | 52.2835 |
QED | 0.423 |
Synth | 4.448 |
Natural Product Likeliness | 1.046 |
NR-PPAR-gamma | 0.002 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -5.039 |
MDCK | 0.0000453 |
BBB | 0.957 |
PPB | 0.952089 |
VDSS | 1.172 |
FU | 0.0607707 |
CYP1A2-inh | 0.077 |
CYP1A2-sub | 0.965 |
CYP2c19-inh | 0.246 |
CYP2c19-sub | 0.855 |
CYP2c9-inh | 0.097 |
CYP2c9-sub | 0.758 |
CYP2d6-inh | 0.579 |
CYP2d6-sub | 0.9 |
CYP3a4-inh | 0.949 |
CYP3a4-sub | 0.911 |
CL | 11.095 |
T12 | 0.12 |
hERG | 0.566 |
Ames | 0.024 |
ROA | 0.318 |
SkinSen | 0.028 |
Carcinogencity | 0.109 |
EI | 0.007 |
Respiratory | 0.941 |
NR-Aromatase | 0.05 |
Antiviral | Yes |
Prediction | 0.953044 |