Chemoinformaics analysis of Aurentiacin
Molecular Weight | 298.338 | nRot | 5 |
Heavy Atom Molecular Weight | 280.194 | nRig | 14 |
Exact Molecular Weight | 298.121 | nRing | 2 |
Solubility: LogS | -4.992 | nHRing | 0 |
Solubility: LogP | 3.675 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 45.2703 |
nHD | 1 | BPOL | 22.3977 |
QED | 0.676 |
Synth | 2.137 |
Natural Product Likeliness | 0.767 |
NR-PPAR-gamma | 0.947 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.52 |
HIA | 0.006 |
CACO-2 | -4.778 |
MDCK | 0.0000142 |
BBB | 0.167 |
PPB | 0.999871 |
VDSS | 0.383 |
FU | 0.00935492 |
CYP1A2-inh | 0.955 |
CYP1A2-sub | 0.873 |
CYP2c19-inh | 0.862 |
CYP2c19-sub | 0.524 |
CYP2c9-inh | 0.809 |
CYP2c9-sub | 0.925 |
CYP2d6-inh | 0.607 |
CYP2d6-sub | 0.869 |
CYP3a4-inh | 0.741 |
CYP3a4-sub | 0.436 |
CL | 9.411 |
T12 | 0.44 |
hERG | 0.096 |
Ames | 0.076 |
ROA | 0.165 |
SkinSen | 0.805 |
Carcinogencity | 0.738 |
EI | 0.965 |
Respiratory | 0.806 |
NR-Aromatase | 0.832 |
Antiviral | Yes |
Prediction | 0.676662 |