Chemoinformaics analysis of Alkannin
Molecular Weight | 288.299 | nRot | 3 |
Heavy Atom Molecular Weight | 272.171 | nRig | 29 |
Exact Molecular Weight | 288.1 | nRing | 2 |
Solubility: LogS | -2.732 | nHRing | 0 |
Solubility: LogP | -0.921 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 41.3987 |
nHD | 3 | BPOL | 17.7873 |
QED | 0.135 |
Synth | 4.85 |
Natural Product Likeliness | 1.488 |
NR-PPAR-gamma | 0.574 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.958 |
HIA | 0.935 |
CACO-2 | -6.445 |
MDCK | 0.000107182 |
BBB | 0.429 |
PPB | 0.738547 |
VDSS | 0.587 |
FU | 0.285359 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.014 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.254 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.168 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.002 |
CL | 1.436 |
T12 | 0.43 |
hERG | 0.013 |
Ames | 0.359 |
ROA | 0.086 |
SkinSen | 0.011 |
Carcinogencity | 0.358 |
EI | 0.005 |
Respiratory | 0.008 |
NR-Aromatase | 0.941 |
Antiviral | Yes |
Prediction | 0.784654 |