Chemoinformaics analysis of Antidysentericine
Molecular Weight | 356.554 | nRot | 1 |
Heavy Atom Molecular Weight | 320.266 | nRig | 25 |
Exact Molecular Weight | 356.283 | nRing | 5 |
Solubility: LogS | -4.281 | nHRing | 1 |
Solubility: LogP | 4.053 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 65.4165 |
nHD | 1 | BPOL | 39.2635 |
QED | 0.721 |
Synth | 5.164 |
Natural Product Likeliness | 2.196 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.809 |
MDCK | 0.00000838 |
BBB | 0.742 |
PPB | 0.705841 |
VDSS | 0.905 |
FU | 0.281465 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.676 |
CYP2c19-inh | 0.107 |
CYP2c19-sub | 0.974 |
CYP2c9-inh | 0.112 |
CYP2c9-sub | 0.089 |
CYP2d6-inh | 0.831 |
CYP2d6-sub | 0.908 |
CYP3a4-inh | 0.533 |
CYP3a4-sub | 0.788 |
CL | 17.629 |
T12 | 0.034 |
hERG | 0.054 |
Ames | 0.016 |
ROA | 0.188 |
SkinSen | 0.014 |
Carcinogencity | 0.782 |
EI | 0.006 |
Respiratory | 0.974 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.67476 |