Chemoinformaics analysis of Clauszoline H
Molecular Weight | 293.366 | nRot | 1 |
Heavy Atom Molecular Weight | 274.214 | nRig | 20 |
Exact Molecular Weight | 293.142 | nRing | 4 |
Solubility: LogS | -5.344 | nHRing | 2 |
Solubility: LogP | 5.685 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 2 | No. of Arom Bond | 15 |
nHA | 2 | APOL | 47.1031 |
nHD | 1 | BPOL | 23.1029 |
QED | 0.698 |
Synth | 2.804 |
Natural Product Likeliness | 1.399 |
NR-PPAR-gamma | 0.406 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.949 |
Pgp-sub | 0.017 |
HIA | 0.037 |
CACO-2 | -4.989 |
MDCK | 0.0000162 |
BBB | 0.457 |
PPB | 0.979345 |
VDSS | 0.805 |
FU | 0.0156272 |
CYP1A2-inh | 0.982 |
CYP1A2-sub | 0.957 |
CYP2c19-inh | 0.919 |
CYP2c19-sub | 0.52 |
CYP2c9-inh | 0.821 |
CYP2c9-sub | 0.925 |
CYP2d6-inh | 0.927 |
CYP2d6-sub | 0.906 |
CYP3a4-inh | 0.823 |
CYP3a4-sub | 0.65 |
CL | 4.081 |
T12 | 0.163 |
hERG | 0.34 |
Ames | 0.669 |
ROA | 0.967 |
SkinSen | 0.328 |
Carcinogencity | 0.917 |
EI | 0.275 |
Respiratory | 0.966 |
NR-Aromatase | 0.829 |
Antiviral | Yes |
Prediction | 0.70545 |