Chemoinformaics analysis of EVODIAMINE
Molecular Weight | 303.365 | nRot | 0 |
Heavy Atom Molecular Weight | 286.229 | nRig | 26 |
Exact Molecular Weight | 303.137 | nRing | 5 |
Solubility: LogS | -5.425 | nHRing | 3 |
Solubility: LogP | 3.229 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | 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 | 15 |
No. of Oxygen atom | 1 | No. of Arom Bond | 16 |
nHA | 2 | APOL | 47.1675 |
nHD | 1 | BPOL | 21.9125 |
QED | 0.692 |
Synth | 2.838 |
Natural Product Likeliness | 0.166 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.756 |
Pgp-sub | 0.981 |
HIA | 0.006 |
CACO-2 | -4.692 |
MDCK | 0.0000248 |
BBB | 0.913 |
PPB | 0.939646 |
VDSS | 1.096 |
FU | 0.0360138 |
CYP1A2-inh | 0.762 |
CYP1A2-sub | 0.704 |
CYP2c19-inh | 0.932 |
CYP2c19-sub | 0.519 |
CYP2c9-inh | 0.784 |
CYP2c9-sub | 0.917 |
CYP2d6-inh | 0.199 |
CYP2d6-sub | 0.863 |
CYP3a4-inh | 0.772 |
CYP3a4-sub | 0.438 |
CL | 3.341 |
T12 | 0.295 |
hERG | 0.225 |
Ames | 0.039 |
ROA | 0.917 |
SkinSen | 0.745 |
Carcinogencity | 0.486 |
EI | 0.136 |
Respiratory | 0.977 |
NR-Aromatase | 0.341 |
Antiviral | Yes |
Prediction | 0.804261 |