Chemoinformaics analysis of Aristoloside
Molecular Weight | 519.415 | nRot | 6 |
Heavy Atom Molecular Weight | 498.247 | nRig | 28 |
Exact Molecular Weight | 519.101 | nRing | 5 |
Solubility: LogS | -4.029 | nHRing | 2 |
Solubility: LogP | 1.487 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 3 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 13 | No. of Arom Bond | 16 |
nHA | 12 | APOL | 63.9387 |
nHD | 5 | BPOL | 31.7813 |
QED | 0.171 |
Synth | 4.196 |
Natural Product Likeliness | 1.448 |
NR-PPAR-gamma | 0.489 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.912 |
HIA | 0.205 |
CACO-2 | -6.28 |
MDCK | 0.0000908 |
BBB | 0.028 |
PPB | 0.819615 |
VDSS | 0.653 |
FU | 0.150448 |
CYP1A2-inh | 0.044 |
CYP1A2-sub | 0.122 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.072 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.108 |
CYP2d6-inh | 0.034 |
CYP2d6-sub | 0.117 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.006 |
CL | 2.447 |
T12 | 0.272 |
hERG | 0.063 |
Ames | 0.754 |
ROA | 0.019 |
SkinSen | 0.13 |
Carcinogencity | 0.929 |
EI | 0.011 |
Respiratory | 0.532 |
NR-Aromatase | 0.014 |
Antiviral | Yes |
Prediction | 0.811999 |