Chemoinformaics analysis of ANTIARONE F
Molecular Weight | 384.428 | nRot | 5 |
Heavy Atom Molecular Weight | 360.236 | nRig | 19 |
Exact Molecular Weight | 384.157 | nRing | 3 |
Solubility: LogS | -3.937 | nHRing | 1 |
Solubility: LogP | 4.408 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 57.555 |
nHD | 2 | BPOL | 30.153 |
QED | 0.747 |
Synth | 3.251 |
Natural Product Likeliness | 2.139 |
NR-PPAR-gamma | 0.906 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.017 |
Pgp-sub | 0.033 |
HIA | 0.021 |
CACO-2 | -4.741 |
MDCK | 0.0000118 |
BBB | 0.018 |
PPB | 0.936057 |
VDSS | 0.708 |
FU | 0.0792679 |
CYP1A2-inh | 0.614 |
CYP1A2-sub | 0.937 |
CYP2c19-inh | 0.962 |
CYP2c19-sub | 0.461 |
CYP2c9-inh | 0.916 |
CYP2c9-sub | 0.951 |
CYP2d6-inh | 0.865 |
CYP2d6-sub | 0.806 |
CYP3a4-inh | 0.815 |
CYP3a4-sub | 0.339 |
CL | 14.177 |
T12 | 0.482 |
hERG | 0.06 |
Ames | 0.047 |
ROA | 0.684 |
SkinSen | 0.858 |
Carcinogencity | 0.097 |
EI | 0.244 |
Respiratory | 0.927 |
NR-Aromatase | 0.615 |
Antiviral | No |
Prediction | 0.526055 |