Chemoinformaics analysis of Artocarpine
Molecular Weight | 436.504 | nRot | 6 |
Heavy Atom Molecular Weight | 408.28 | nRig | 20 |
Exact Molecular Weight | 436.189 | nRing | 3 |
Solubility: LogS | -3.042 | nHRing | 1 |
Solubility: LogP | 6.321 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 66.9022 |
nHD | 3 | BPOL | 32.4298 |
QED | 0.425 |
Synth | 3.191 |
Natural Product Likeliness | 1.981 |
NR-PPAR-gamma | 0.977 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.337 |
Pgp-sub | 0.034 |
HIA | 0.022 |
CACO-2 | -4.933 |
MDCK | 0.0000143 |
BBB | 0.003 |
PPB | 0.980782 |
VDSS | 0.623 |
FU | 0.0444759 |
CYP1A2-inh | 0.74 |
CYP1A2-sub | 0.712 |
CYP2c19-inh | 0.916 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.902 |
CYP2c9-sub | 0.951 |
CYP2d6-inh | 0.857 |
CYP2d6-sub | 0.627 |
CYP3a4-inh | 0.472 |
CYP3a4-sub | 0.128 |
CL | 4.99 |
T12 | 0.349 |
hERG | 0.032 |
Ames | 0.501 |
ROA | 0.186 |
SkinSen | 0.877 |
Carcinogencity | 0.225 |
EI | 0.674 |
Respiratory | 0.417 |
NR-Aromatase | 0.937 |
Antiviral | Yes |
Prediction | 0.630954 |