Chemoinformaics analysis of TEPHRORIN A
Molecular Weight | 426.465 | nRot | 4 |
Heavy Atom Molecular Weight | 400.257 | nRig | 24 |
Exact Molecular Weight | 426.168 | nRing | 4 |
Solubility: LogS | -4.012 | nHRing | 2 |
Solubility: LogP | 3.123 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 63.0306 |
nHD | 1 | BPOL | 34.7634 |
QED | 0.748 |
Synth | 3.958 |
Natural Product Likeliness | 1.944 |
NR-PPAR-gamma | 0.373 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.966 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.842 |
MDCK | 0.0000252 |
BBB | 0.596 |
PPB | 0.864204 |
VDSS | 0.68 |
FU | 0.117705 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.152 |
CYP2c19-inh | 0.261 |
CYP2c19-sub | 0.77 |
CYP2c9-inh | 0.631 |
CYP2c9-sub | 0.666 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.447 |
CYP3a4-inh | 0.385 |
CYP3a4-sub | 0.777 |
CL | 4.227 |
T12 | 0.205 |
hERG | 0.042 |
Ames | 0.418 |
ROA | 0.789 |
SkinSen | 0.063 |
Carcinogencity | 0.303 |
EI | 0.011 |
Respiratory | 0.083 |
NR-Aromatase | 0.711 |
Antiviral | Yes |
Prediction | 0.701543 |