Chemoinformaics analysis of Clauslactone A
Molecular Weight | 358.346 | nRot | 3 |
Heavy Atom Molecular Weight | 340.202 | nRig | 24 |
Exact Molecular Weight | 358.105 | nRing | 4 |
Solubility: LogS | -3.701 | nHRing | 3 |
Solubility: LogP | 1.811 | No. of Aliphatic Rings | 2 |
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 | 2 |
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 | 18 | 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 | 49.3463 |
nHD | 1 | BPOL | 26.7377 |
QED | 0.509 |
Synth | 4.309 |
Natural Product Likeliness | 2.357 |
NR-PPAR-gamma | 0.975 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.961 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.756 |
MDCK | 0.0000246 |
BBB | 0.048 |
PPB | 0.802019 |
VDSS | 0.664 |
FU | 0.1075 |
CYP1A2-inh | 0.726 |
CYP1A2-sub | 0.457 |
CYP2c19-inh | 0.65 |
CYP2c19-sub | 0.292 |
CYP2c9-inh | 0.595 |
CYP2c9-sub | 0.66 |
CYP2d6-inh | 0.857 |
CYP2d6-sub | 0.758 |
CYP3a4-inh | 0.508 |
CYP3a4-sub | 0.273 |
CL | 11.669 |
T12 | 0.483 |
hERG | 0.015 |
Ames | 0.097 |
ROA | 0.14 |
SkinSen | 0.18 |
Carcinogencity | 0.942 |
EI | 0.011 |
Respiratory | 0.024 |
NR-Aromatase | 0.521 |
Antiviral | Yes |
Prediction | 0.730412 |