Chemoinformaics analysis of Spilanthol
Molecular Weight | 221.344 | nRot | 7 |
Heavy Atom Molecular Weight | 198.16 | nRig | 4 |
Exact Molecular Weight | 221.178 | nRing | 0 |
Solubility: LogS | -2.726 | nHRing | 0 |
Solubility: LogP | 3.218 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | 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 | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 40.6182 |
nHD | 1 | BPOL | 24.5118 |
QED | 0.519 |
Synth | 2.927 |
Natural Product Likeliness | 1.09 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.006 |
HIA | 0.004 |
CACO-2 | -4.39 |
MDCK | 0.0000337 |
BBB | 0.653 |
PPB | 0.916088 |
VDSS | 1.153 |
FU | 0.0796667 |
CYP1A2-inh | 0.498 |
CYP1A2-sub | 0.136 |
CYP2c19-inh | 0.409 |
CYP2c19-sub | 0.68 |
CYP2c9-inh | 0.213 |
CYP2c9-sub | 0.709 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.824 |
CYP3a4-inh | 0.178 |
CYP3a4-sub | 0.216 |
CL | 11.109 |
T12 | 0.847 |
hERG | 0.027 |
Ames | 0.34 |
ROA | 0.075 |
SkinSen | 0.972 |
Carcinogencity | 0.768 |
EI | 0.78 |
Respiratory | 0.886 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.752427 |