Chemoinformaics analysis of almunequin
Molecular Weight | 638.927 | nRot | 25 |
Heavy Atom Molecular Weight | 572.399 | nRig | 15 |
Exact Molecular Weight | 638.476 | nRing | 3 |
Solubility: LogS | -5.22 | nHRing | 3 |
Solubility: LogP | 6.995 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 111 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 37 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 112.214 |
nHD | 4 | BPOL | 72.2877 |
QED | 0.07 |
Synth | 4.929 |
Natural Product Likeliness | 1.265 |
NR-PPAR-gamma | 0.962 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.062 |
Pgp-sub | 0.866 |
HIA | 0.024 |
CACO-2 | -5.333 |
MDCK | 0.0000111 |
BBB | 0.004 |
PPB | 0.962116 |
VDSS | 0.789 |
FU | 0.0379297 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.738 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.048 |
CYP2c9-sub | 0.923 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.132 |
CYP3a4-inh | 0.062 |
CYP3a4-sub | 0.023 |
CL | 7.315 |
T12 | 0.135 |
hERG | 0.175 |
Ames | 0.013 |
ROA | 0.199 |
SkinSen | 0.962 |
Carcinogencity | 0.032 |
EI | 0.011 |
Respiratory | 0.157 |
NR-Aromatase | 0.866 |
Antiviral | Yes |
Prediction | 0.590147 |