Chemoinformaics analysis of ANISATIN
Molecular Weight | 328.317 | nRot | 0 |
Heavy Atom Molecular Weight | 308.157 | nRig | 20 |
Exact Molecular Weight | 328.116 | nRing | 4 |
Solubility: LogS | -1.761 | nHRing | 2 |
Solubility: LogP | -0.311 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 44.8019 |
nHD | 4 | BPOL | 25.2721 |
QED | 0.379 |
Synth | 6.803 |
Natural Product Likeliness | 3.624 |
NR-PPAR-gamma | 0.053 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.691 |
HIA | 0.127 |
CACO-2 | -5.711 |
MDCK | 0.000189558 |
BBB | 0.753 |
PPB | 0.159697 |
VDSS | 0.381 |
FU | 0.82457 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.314 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.772 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.084 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.112 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.229 |
CL | 1.941 |
T12 | 0.106 |
hERG | 0.012 |
Ames | 0.218 |
ROA | 0.946 |
SkinSen | 0.035 |
Carcinogencity | 0.054 |
EI | 0.015 |
Respiratory | 0.133 |
NR-Aromatase | 0.853 |
Antiviral | Yes |
Prediction | 0.711281 |