Chemoinformaics analysis of Worenine
Molecular Weight | 334.351 | nRot | 0 |
Heavy Atom Molecular Weight | 318.223 | nRig | 29 |
Exact Molecular Weight | 334.107 | nRing | 6 |
Solubility: LogS | -7 | nHRing | 4 |
Solubility: LogP | 5.025 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 16 |
No. of Oxygen atom | 4 | No. of Arom Bond | 17 |
nHA | 4 | APOL | 48.3767 |
nHD | 0 | BPOL | 24.7053 |
QED | 0.592 |
Synth | 3.071 |
Natural Product Likeliness | 1.188 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.999 |
HIA | 0.002 |
CACO-2 | -5.64 |
MDCK | 0.0000364 |
BBB | 0.611 |
PPB | 0.96937 |
VDSS | 2.113 |
FU | 0.0177883 |
CYP1A2-inh | 0.855 |
CYP1A2-sub | 0.265 |
CYP2c19-inh | 0.151 |
CYP2c19-sub | 0.353 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.706 |
CYP2d6-inh | 0.969 |
CYP2d6-sub | 0.915 |
CYP3a4-inh | 0.667 |
CYP3a4-sub | 0.174 |
CL | 16.274 |
T12 | 0.246 |
hERG | 0.076 |
Ames | 0.628 |
ROA | 0.093 |
SkinSen | 0.857 |
Carcinogencity | 0.957 |
EI | 0.048 |
Respiratory | 0.88 |
NR-Aromatase | 0.504 |
Antiviral | Yes |
Prediction | 0.800997 |