Chemoinformaics analysis of Acroptilin
Molecular Weight | 398.839 | nRot | 3 |
Heavy Atom Molecular Weight | 375.655 | nRig | 22 |
Exact Molecular Weight | 398.113 | nRing | 4 |
Solubility: LogS | -3.002 | nHRing | 2 |
Solubility: LogP | 1.327 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 54.8602 |
nHD | 2 | BPOL | 30.5278 |
QED | 0.237 |
Synth | 5.702 |
Natural Product Likeliness | 3.437 |
NR-PPAR-gamma | 0.706 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.306 |
CACO-2 | -5.632 |
MDCK | 0.000101883 |
BBB | 0.702 |
PPB | 0.598523 |
VDSS | 0.549 |
FU | 0.358336 |
CYP1A2-inh | 0.034 |
CYP1A2-sub | 0.106 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.349 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.022 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.059 |
CYP3a4-inh | 0.254 |
CYP3a4-sub | 0.259 |
CL | 11.553 |
T12 | 0.461 |
hERG | 0.044 |
Ames | 0.076 |
ROA | 0.818 |
SkinSen | 0.338 |
Carcinogencity | 0.866 |
EI | 0.033 |
Respiratory | 0.983 |
NR-Aromatase | 0.949 |
Antiviral | Yes |
Prediction | 0.691889 |