Chemoinformaics analysis of APIGRAVIN
Molecular Weight | 260.289 | nRot | 3 |
Heavy Atom Molecular Weight | 244.161 | nRig | 13 |
Exact Molecular Weight | 260.105 | nRing | 2 |
Solubility: LogS | -4.056 | nHRing | 1 |
Solubility: LogP | 3.166 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 38.9267 |
nHD | 1 | BPOL | 20.3913 |
QED | 0.68 |
Synth | 2.636 |
Natural Product Likeliness | 1.943 |
NR-PPAR-gamma | 0.872 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.008 |
HIA | 0.013 |
CACO-2 | -4.664 |
MDCK | 0.0000174 |
BBB | 0.031 |
PPB | 0.830567 |
VDSS | 0.867 |
FU | 0.121749 |
CYP1A2-inh | 0.968 |
CYP1A2-sub | 0.835 |
CYP2c19-inh | 0.857 |
CYP2c19-sub | 0.206 |
CYP2c9-inh | 0.5 |
CYP2c9-sub | 0.811 |
CYP2d6-inh | 0.666 |
CYP2d6-sub | 0.586 |
CYP3a4-inh | 0.38 |
CYP3a4-sub | 0.184 |
CL | 15.31 |
T12 | 0.708 |
hERG | 0.018 |
Ames | 0.069 |
ROA | 0.117 |
SkinSen | 0.488 |
Carcinogencity | 0.676 |
EI | 0.193 |
Respiratory | 0.218 |
NR-Aromatase | 0.744 |
Antiviral | Yes |
Prediction | 0.678093 |