Chemoinformaics analysis of Dehydroevidiamine
Molecular Weight | 302.357 | nRot | 0 |
Heavy Atom Molecular Weight | 286.229 | nRig | 26 |
Exact Molecular Weight | 302.129 | nRing | 5 |
Solubility: LogS | -5.274 | nHRing | 3 |
Solubility: LogP | 3.355 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 19 |
No. of Oxygen atom | 1 | No. of Arom Bond | 21 |
nHA | 2 | APOL | 46.5007 |
nHD | 1 | BPOL | 20.9093 |
QED | 0.498 |
Synth | 2.724 |
Natural Product Likeliness | 0.42 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 1 |
HIA | 0.032 |
CACO-2 | -5.105 |
MDCK | 0.0000256 |
BBB | 0.976 |
PPB | 0.941507 |
VDSS | 0.584 |
FU | 0.0142635 |
CYP1A2-inh | 0.931 |
CYP1A2-sub | 0.961 |
CYP2c19-inh | 0.188 |
CYP2c19-sub | 0.514 |
CYP2c9-inh | 0.043 |
CYP2c9-sub | 0.645 |
CYP2d6-inh | 0.961 |
CYP2d6-sub | 0.856 |
CYP3a4-inh | 0.353 |
CYP3a4-sub | 0.47 |
CL | 5.169 |
T12 | 0.473 |
hERG | 0.026 |
Ames | 0.878 |
ROA | 0.157 |
SkinSen | 0.37 |
Carcinogencity | 0.9 |
EI | 0.828 |
Respiratory | 0.928 |
NR-Aromatase | 0.741 |
Antiviral | Yes |
Prediction | 0.583944 |