Chemoinformaics analysis of Azaconazole
Molecular Weight | 300.145 | nRot | 3 |
Heavy Atom Molecular Weight | 289.057 | nRig | 16 |
Exact Molecular Weight | 299.023 | nRing | 3 |
Solubility: LogS | -3.198 | nHRing | 2 |
Solubility: LogP | 2.422 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 11 |
No. of Oxygen atom | 2 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 36.6387 |
nHD | 0 | BPOL | 18.3773 |
QED | 0.874 |
Synth | 2.749 |
Natural Product Likeliness | -0.862 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.001 |
HIA | 0.001 |
CACO-2 | -4.317 |
MDCK | 0.0000342 |
BBB | 0.068 |
PPB | 0.94733 |
VDSS | 2.016 |
FU | 0.0181385 |
CYP1A2-inh | 0.571 |
CYP1A2-sub | 0.677 |
CYP2c19-inh | 0.864 |
CYP2c19-sub | 0.188 |
CYP2c9-inh | 0.372 |
CYP2c9-sub | 0.251 |
CYP2d6-inh | 0.359 |
CYP2d6-sub | 0.146 |
CYP3a4-inh | 0.697 |
CYP3a4-sub | 0.58 |
CL | 10.188 |
T12 | 0.563 |
hERG | 0.046 |
Ames | 0.889 |
ROA | 0.47 |
SkinSen | 0.835 |
Carcinogencity | 0.739 |
EI | 0.097 |
Respiratory | 0.031 |
NR-Aromatase | 0.985 |
Antiviral | Yes |
Prediction | 0.71722 |