Chemoinformaics analysis of Clauslactone J
Molecular Weight | 356.374 | nRot | 6 |
Heavy Atom Molecular Weight | 336.214 | nRig | 18 |
Exact Molecular Weight | 356.126 | nRing | 3 |
Solubility: LogS | -4.189 | nHRing | 2 |
Solubility: LogP | 3.61 | 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 | 6 | 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 | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 6 | No. of Arom Bond | 11 |
nHA | 6 | APOL | 51.5479 |
nHD | 0 | BPOL | 28.7441 |
QED | 0.531 |
Synth | 3.042 |
Natural Product Likeliness | 1.218 |
NR-PPAR-gamma | 0.468 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.011 |
HIA | 0.008 |
CACO-2 | -4.677 |
MDCK | 0.0000168 |
BBB | 0.008 |
PPB | 0.871017 |
VDSS | 0.603 |
FU | 0.0877151 |
CYP1A2-inh | 0.9 |
CYP1A2-sub | 0.873 |
CYP2c19-inh | 0.713 |
CYP2c19-sub | 0.079 |
CYP2c9-inh | 0.778 |
CYP2c9-sub | 0.89 |
CYP2d6-inh | 0.553 |
CYP2d6-sub | 0.865 |
CYP3a4-inh | 0.39 |
CYP3a4-sub | 0.284 |
CL | 12.91 |
T12 | 0.559 |
hERG | 0.009 |
Ames | 0.101 |
ROA | 0.148 |
SkinSen | 0.142 |
Carcinogencity | 0.914 |
EI | 0.018 |
Respiratory | 0.091 |
NR-Aromatase | 0.805 |
Antiviral | Yes |
Prediction | 0.795924 |