Chemoinformaics analysis of Wilsonirine
Molecular Weight | 327.38 | nRot | 3 |
Heavy Atom Molecular Weight | 306.212 | nRig | 20 |
Exact Molecular Weight | 327.147 | nRing | 4 |
Solubility: LogS | -1.819 | nHRing | 1 |
Solubility: LogP | 1.986 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 50.0407 |
nHD | 2 | BPOL | 26.8453 |
QED | 0.908 |
Synth | 3.047 |
Natural Product Likeliness | 1.598 |
NR-PPAR-gamma | 0.204 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.073 |
Pgp-sub | 0.974 |
HIA | 0.008 |
CACO-2 | -5.152 |
MDCK | 0.0000129 |
BBB | 0.942 |
PPB | 0.795966 |
VDSS | 1.962 |
FU | 0.167856 |
CYP1A2-inh | 0.307 |
CYP1A2-sub | 0.939 |
CYP2c19-inh | 0.061 |
CYP2c19-sub | 0.883 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.637 |
CYP2d6-inh | 0.233 |
CYP2d6-sub | 0.926 |
CYP3a4-inh | 0.076 |
CYP3a4-sub | 0.888 |
CL | 7.255 |
T12 | 0.655 |
hERG | 0.376 |
Ames | 0.254 |
ROA | 0.677 |
SkinSen | 0.577 |
Carcinogencity | 0.035 |
EI | 0.01 |
Respiratory | 0.926 |
NR-Aromatase | 0.801 |
Antiviral | Yes |
Prediction | 0.792671 |