Chemoinformaics analysis of ANTIARONE I
Molecular Weight | 438.52 | nRot | 6 |
Heavy Atom Molecular Weight | 408.28 | nRig | 20 |
Exact Molecular Weight | 438.204 | nRing | 3 |
Solubility: LogS | -3.542 | nHRing | 1 |
Solubility: LogP | 6.27 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | 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 | 68.2358 |
nHD | 3 | BPOL | 34.4362 |
QED | 0.513 |
Synth | 3.683 |
Natural Product Likeliness | 2.17 |
NR-PPAR-gamma | 0.929 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.719 |
Pgp-sub | 0.489 |
HIA | 0.023 |
CACO-2 | -4.825 |
MDCK | 0.0000119 |
BBB | 0.006 |
PPB | 0.91443 |
VDSS | 1.183 |
FU | 0.102355 |
CYP1A2-inh | 0.474 |
CYP1A2-sub | 0.658 |
CYP2c19-inh | 0.966 |
CYP2c19-sub | 0.097 |
CYP2c9-inh | 0.923 |
CYP2c9-sub | 0.948 |
CYP2d6-inh | 0.893 |
CYP2d6-sub | 0.42 |
CYP3a4-inh | 0.623 |
CYP3a4-sub | 0.177 |
CL | 17.143 |
T12 | 0.39 |
hERG | 0.063 |
Ames | 0.027 |
ROA | 0.715 |
SkinSen | 0.933 |
Carcinogencity | 0.07 |
EI | 0.495 |
Respiratory | 0.893 |
NR-Aromatase | 0.652 |
Antiviral | Yes |
Prediction | 0.787508 |