Chemoinformaics analysis of Clauslactone I
Molecular Weight | 360.362 | nRot | 6 |
Heavy Atom Molecular Weight | 340.202 | nRig | 19 |
Exact Molecular Weight | 360.121 | nRing | 3 |
Solubility: LogS | -2.895 | nHRing | 2 |
Solubility: LogP | 2.267 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 7 | No. of Arom Bond | 11 |
nHA | 7 | APOL | 50.6799 |
nHD | 2 | BPOL | 27.0081 |
QED | 0.457 |
Synth | 3.776 |
Natural Product Likeliness | 1.744 |
NR-PPAR-gamma | 0.873 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.068 |
Pgp-sub | 0.003 |
HIA | 0.049 |
CACO-2 | -4.86 |
MDCK | 0.0000532 |
BBB | 0.165 |
PPB | 0.876012 |
VDSS | 1.048 |
FU | 0.0773967 |
CYP1A2-inh | 0.51 |
CYP1A2-sub | 0.368 |
CYP2c19-inh | 0.26 |
CYP2c19-sub | 0.143 |
CYP2c9-inh | 0.123 |
CYP2c9-sub | 0.65 |
CYP2d6-inh | 0.319 |
CYP2d6-sub | 0.755 |
CYP3a4-inh | 0.181 |
CYP3a4-sub | 0.301 |
CL | 10.88 |
T12 | 0.282 |
hERG | 0.023 |
Ames | 0.027 |
ROA | 0.367 |
SkinSen | 0.098 |
Carcinogencity | 0.969 |
EI | 0.021 |
Respiratory | 0.011 |
NR-Aromatase | 0.828 |
Antiviral | Yes |
Prediction | 0.756062 |