Chemoinformaics analysis of anomolin
Molecular Weight | 426.465 | nRot | 5 |
Heavy Atom Molecular Weight | 400.257 | nRig | 21 |
Exact Molecular Weight | 426.168 | nRing | 3 |
Solubility: LogS | -3.254 | nHRing | 2 |
Solubility: LogP | 3.087 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 7 | No. of Arom Bond | 11 |
nHA | 7 | APOL | 63.0306 |
nHD | 0 | BPOL | 34.6282 |
QED | 0.237 |
Synth | 4.316 |
Natural Product Likeliness | 2.168 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.926 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -4.71 |
MDCK | 0.0000158 |
BBB | 0.021 |
PPB | 0.93733 |
VDSS | 1.219 |
FU | 0.0428695 |
CYP1A2-inh | 0.48 |
CYP1A2-sub | 0.71 |
CYP2c19-inh | 0.918 |
CYP2c19-sub | 0.323 |
CYP2c9-inh | 0.904 |
CYP2c9-sub | 0.241 |
CYP2d6-inh | 0.806 |
CYP2d6-sub | 0.241 |
CYP3a4-inh | 0.904 |
CYP3a4-sub | 0.476 |
CL | 3.87 |
T12 | 0.552 |
hERG | 0.855 |
Ames | 0.102 |
ROA | 0.709 |
SkinSen | 0.745 |
Carcinogencity | 0.97 |
EI | 0.008 |
Respiratory | 0.93 |
NR-Aromatase | 0.161 |
Antiviral | Yes |
Prediction | 0.70462 |