Chemoinformaics analysis of METHYL (1S,15S,18R,19R,20S)-18-HYDROXY-8-METHOXY-1,3,11,12,14,15,16,17,18,19,20,21-DODECAHYDROYOHIMBAN-19-CARBOXYLATE
Molecular Weight | 384.476 | nRot | 2 |
Heavy Atom Molecular Weight | 356.252 | nRig | 26 |
Exact Molecular Weight | 384.205 | nRing | 5 |
Solubility: LogS | -2.809 | nHRing | 3 |
Solubility: LogP | 2.716 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | 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 | 4 | No. of Arom Bond | 10 |
nHA | 5 | APOL | 60.8182 |
nHD | 2 | BPOL | 34.7098 |
QED | 0.779 |
Synth | 4.044 |
Natural Product Likeliness | 1.296 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.919 |
HIA | 0.007 |
CACO-2 | -5.008 |
MDCK | 0.0000132 |
BBB | 0.893 |
PPB | 0.582035 |
VDSS | 1.754 |
FU | 0.291101 |
CYP1A2-inh | 0.206 |
CYP1A2-sub | 0.971 |
CYP2c19-inh | 0.08 |
CYP2c19-sub | 0.917 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.489 |
CYP2d6-inh | 0.224 |
CYP2d6-sub | 0.9 |
CYP3a4-inh | 0.167 |
CYP3a4-sub | 0.911 |
CL | 9.053 |
T12 | 0.293 |
hERG | 0.522 |
Ames | 0.03 |
ROA | 0.751 |
SkinSen | 0.068 |
Carcinogencity | 0.278 |
EI | 0.013 |
Respiratory | 0.974 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.513775 |