Chemoinformaics analysis of ILLICINOLE
Molecular Weight | 246.306 | nRot | 5 |
Heavy Atom Molecular Weight | 228.162 | nRig | 12 |
Exact Molecular Weight | 246.126 | nRing | 2 |
Solubility: LogS | -5.207 | nHRing | 1 |
Solubility: LogP | 4.861 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 39.4583 |
nHD | 0 | BPOL | 23.2657 |
QED | 0.744 |
Synth | 2.569 |
Natural Product Likeliness | 1.059 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.376 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.537 |
MDCK | 0.000026 |
BBB | 0.111 |
PPB | 0.958526 |
VDSS | 1.616 |
FU | 0.0243169 |
CYP1A2-inh | 0.99 |
CYP1A2-sub | 0.15 |
CYP2c19-inh | 0.975 |
CYP2c19-sub | 0.337 |
CYP2c9-inh | 0.594 |
CYP2c9-sub | 0.892 |
CYP2d6-inh | 0.973 |
CYP2d6-sub | 0.921 |
CYP3a4-inh | 0.904 |
CYP3a4-sub | 0.212 |
CL | 17.233 |
T12 | 0.252 |
hERG | 0.015 |
Ames | 0.097 |
ROA | 0.017 |
SkinSen | 0.627 |
Carcinogencity | 0.884 |
EI | 0.456 |
Respiratory | 0.104 |
NR-Aromatase | 0.069 |
Antiviral | Yes |
Prediction | 0.76346 |