Chemoinformaics analysis of Clausenol
Molecular Weight | 468.81 | nRot | 5 |
Heavy Atom Molecular Weight | 412.362 | nRig | 21 |
Exact Molecular Weight | 468.433 | nRing | 4 |
Solubility: LogS | -6.693 | nHRing | 0 |
Solubility: LogP | 8.264 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 90 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 33 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 93.2524 |
nHD | 1 | BPOL | 56.1796 |
QED | 0.399 |
Synth | 5.028 |
Natural Product Likeliness | 3.021 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.373 |
Pgp-sub | 0 |
HIA | 0.03 |
CACO-2 | -4.863 |
MDCK | 0.00000683 |
BBB | 0.706 |
PPB | 0.995885 |
VDSS | 2.718 |
FU | 0.0182448 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.569 |
CYP2c19-inh | 0.067 |
CYP2c19-sub | 0.975 |
CYP2c9-inh | 0.087 |
CYP2c9-sub | 0.591 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.851 |
CYP3a4-inh | 0.271 |
CYP3a4-sub | 0.729 |
CL | 11.464 |
T12 | 0.004 |
hERG | 0.004 |
Ames | 0.004 |
ROA | 0.144 |
SkinSen | 0.038 |
Carcinogencity | 0.021 |
EI | 0.124 |
Respiratory | 0.781 |
NR-Aromatase | 0.439 |
Antiviral | No |
Prediction | 0.639686 |