Chemoinformaics analysis of Clausenidin
Molecular Weight | 328.364 | nRot | 2 |
Heavy Atom Molecular Weight | 308.204 | nRig | 19 |
Exact Molecular Weight | 328.131 | nRing | 3 |
Solubility: LogS | -4.147 | nHRing | 2 |
Solubility: LogP | 4.132 | No. of Aliphatic Rings | 1 |
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 | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 49.0759 |
nHD | 1 | BPOL | 25.2721 |
QED | 0.672 |
Synth | 3.224 |
Natural Product Likeliness | 2.011 |
NR-PPAR-gamma | 0.931 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.833 |
Pgp-sub | 0 |
HIA | 0.061 |
CACO-2 | -4.655 |
MDCK | 0.0000271 |
BBB | 0.018 |
PPB | 0.884261 |
VDSS | 1.144 |
FU | 0.0978809 |
CYP1A2-inh | 0.869 |
CYP1A2-sub | 0.776 |
CYP2c19-inh | 0.773 |
CYP2c19-sub | 0.222 |
CYP2c9-inh | 0.797 |
CYP2c9-sub | 0.882 |
CYP2d6-inh | 0.678 |
CYP2d6-sub | 0.432 |
CYP3a4-inh | 0.617 |
CYP3a4-sub | 0.267 |
CL | 1.796 |
T12 | 0.198 |
hERG | 0.005 |
Ames | 0.026 |
ROA | 0.78 |
SkinSen | 0.29 |
Carcinogencity | 0.904 |
EI | 0.059 |
Respiratory | 0.504 |
NR-Aromatase | 0.897 |
Antiviral | Yes |
Prediction | 0.774993 |