Chemoinformaics analysis of Clausine E
Molecular Weight | 241.246 | nRot | 1 |
Heavy Atom Molecular Weight | 230.158 | nRig | 16 |
Exact Molecular Weight | 241.074 | nRing | 3 |
Solubility: LogS | -4.163 | nHRing | 1 |
Solubility: LogP | 3.491 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 3 | No. of Arom Bond | 15 |
nHA | 3 | APOL | 34.2207 |
nHD | 2 | BPOL | 14.2093 |
QED | 0.644 |
Synth | 2.031 |
Natural Product Likeliness | 0.581 |
NR-PPAR-gamma | 0.132 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.001 |
HIA | 0.009 |
CACO-2 | -5.035 |
MDCK | 0.0000145 |
BBB | 0.523 |
PPB | 0.94585 |
VDSS | 0.589 |
FU | 0.0428435 |
CYP1A2-inh | 0.991 |
CYP1A2-sub | 0.909 |
CYP2c19-inh | 0.727 |
CYP2c19-sub | 0.088 |
CYP2c9-inh | 0.705 |
CYP2c9-sub | 0.871 |
CYP2d6-inh | 0.824 |
CYP2d6-sub | 0.618 |
CYP3a4-inh | 0.543 |
CYP3a4-sub | 0.161 |
CL | 7.197 |
T12 | 0.81 |
hERG | 0.016 |
Ames | 0.06 |
ROA | 0.029 |
SkinSen | 0.69 |
Carcinogencity | 0.074 |
EI | 0.949 |
Respiratory | 0.934 |
NR-Aromatase | 0.375 |
Antiviral | Yes |
Prediction | 0.670628 |