Chemoinformaics analysis of Aristolactam BII
Molecular Weight | 279.295 | nRot | 2 |
Heavy Atom Molecular Weight | 266.191 | nRig | 20 |
Exact Molecular Weight | 279.09 | nRing | 4 |
Solubility: LogS | -6.796 | nHRing | 1 |
Solubility: LogP | 4.023 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 3 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 3 | No. of Arom Bond | 16 |
nHA | 3 | APOL | 40.5643 |
nHD | 1 | BPOL | 17.9517 |
QED | 0.729 |
Synth | 2.41 |
Natural Product Likeliness | 0.809 |
NR-PPAR-gamma | 0.924 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.029 |
Pgp-sub | 0.741 |
HIA | 0.004 |
CACO-2 | -4.916 |
MDCK | 0.0000244 |
BBB | 0.287 |
PPB | 0.928981 |
VDSS | 0.754 |
FU | 0.0653673 |
CYP1A2-inh | 0.964 |
CYP1A2-sub | 0.961 |
CYP2c19-inh | 0.535 |
CYP2c19-sub | 0.731 |
CYP2c9-inh | 0.653 |
CYP2c9-sub | 0.87 |
CYP2d6-inh | 0.545 |
CYP2d6-sub | 0.602 |
CYP3a4-inh | 0.453 |
CYP3a4-sub | 0.162 |
CL | 2.726 |
T12 | 0.358 |
hERG | 0.083 |
Ames | 0.857 |
ROA | 0.076 |
SkinSen | 0.876 |
Carcinogencity | 0.703 |
EI | 0.599 |
Respiratory | 0.857 |
NR-Aromatase | 0.479 |
Antiviral | Yes |
Prediction | 0.693919 |