Chemoinformaics analysis of Calopocarpin
Molecular Weight | 324.376 | nRot | 2 |
Heavy Atom Molecular Weight | 304.216 | nRig | 21 |
Exact Molecular Weight | 324.136 | nRing | 4 |
Solubility: LogS | -3.814 | nHRing | 2 |
Solubility: LogP | 5.082 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 49.9439 |
nHD | 2 | BPOL | 23.5361 |
QED | 0.812 |
Synth | 3.621 |
Natural Product Likeliness | 2.657 |
NR-PPAR-gamma | 0.102 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.015 |
HIA | 0.005 |
CACO-2 | -4.774 |
MDCK | 0.0000129 |
BBB | 0.039 |
PPB | 0.993734 |
VDSS | 1.293 |
FU | 0.0190776 |
CYP1A2-inh | 0.811 |
CYP1A2-sub | 0.832 |
CYP2c19-inh | 0.949 |
CYP2c19-sub | 0.198 |
CYP2c9-inh | 0.887 |
CYP2c9-sub | 0.943 |
CYP2d6-inh | 0.908 |
CYP2d6-sub | 0.861 |
CYP3a4-inh | 0.65 |
CYP3a4-sub | 0.299 |
CL | 14.942 |
T12 | 0.334 |
hERG | 0.085 |
Ames | 0.829 |
ROA | 0.215 |
SkinSen | 0.893 |
Carcinogencity | 0.221 |
EI | 0.792 |
Respiratory | 0.589 |
NR-Aromatase | 0.586 |
Antiviral | Yes |
Prediction | 0.805656 |