Chemoinformaics analysis of METHYL-RESERPATE
Molecular Weight | 414.502 | nRot | 3 |
Heavy Atom Molecular Weight | 384.262 | nRig | 26 |
Exact Molecular Weight | 414.215 | nRing | 5 |
Solubility: LogS | -2.511 | nHRing | 3 |
Solubility: LogP | 2.364 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | 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 | 6 | APOL | 64.6238 |
nHD | 2 | BPOL | 38.4522 |
QED | 0.75 |
Synth | 4.172 |
Natural Product Likeliness | 1.287 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.673 |
Pgp-sub | 0.78 |
HIA | 0.013 |
CACO-2 | -4.923 |
MDCK | 0.000023 |
BBB | 0.883 |
PPB | 0.620563 |
VDSS | 2.037 |
FU | 0.313401 |
CYP1A2-inh | 0.047 |
CYP1A2-sub | 0.965 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.914 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.185 |
CYP2d6-inh | 0.045 |
CYP2d6-sub | 0.899 |
CYP3a4-inh | 0.064 |
CYP3a4-sub | 0.877 |
CL | 10.14 |
T12 | 0.173 |
hERG | 0.837 |
Ames | 0.059 |
ROA | 0.732 |
SkinSen | 0.039 |
Carcinogencity | 0.05 |
EI | 0.011 |
Respiratory | 0.971 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.689649 |