Chemoinformaics analysis of alpha-sanshool
Molecular Weight | 273.42 | nRot | 9 |
Heavy Atom Molecular Weight | 246.204 | nRig | 6 |
Exact Molecular Weight | 273.209 | nRing | 0 |
Solubility: LogS | -3.502 | nHRing | 0 |
Solubility: LogP | 4.248 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | 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 | 49.9654 |
nHD | 1 | BPOL | 28.5246 |
QED | 0.622 |
Synth | 3.248 |
Natural Product Likeliness | 0.91 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.572 |
Pgp-sub | 0.006 |
HIA | 0.005 |
CACO-2 | -4.672 |
MDCK | 0.0000184 |
BBB | 0.363 |
PPB | 0.96329 |
VDSS | 1.045 |
FU | 0.0247081 |
CYP1A2-inh | 0.22 |
CYP1A2-sub | 0.127 |
CYP2c19-inh | 0.235 |
CYP2c19-sub | 0.67 |
CYP2c9-inh | 0.357 |
CYP2c9-sub | 0.375 |
CYP2d6-inh | 0.061 |
CYP2d6-sub | 0.848 |
CYP3a4-inh | 0.122 |
CYP3a4-sub | 0.25 |
CL | 4.989 |
T12 | 0.709 |
hERG | 0.321 |
Ames | 0.494 |
ROA | 0.825 |
SkinSen | 0.99 |
Carcinogencity | 0.272 |
EI | 0.201 |
Respiratory | 0.955 |
NR-Aromatase | 0.341 |
Antiviral | Yes |
Prediction | 0.784756 |