Chemoinformaics analysis of Amygdalin
Molecular Weight | 457.432 | nRot | 7 |
Heavy Atom Molecular Weight | 430.216 | nRig | 19 |
Exact Molecular Weight | 457.158 | nRing | 3 |
Solubility: LogS | -0.663 | nHRing | 2 |
Solubility: LogP | -1.827 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 11 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 61.3254 |
nHD | 7 | BPOL | 34.6006 |
QED | 0.218 |
Synth | 4.512 |
Natural Product Likeliness | 1.212 |
NR-PPAR-gamma | 0.03 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.017 |
Pgp-sub | 0.645 |
HIA | 0.986 |
CACO-2 | -5.686 |
MDCK | 0.000198965 |
BBB | 0.35 |
PPB | 0.141419 |
VDSS | 0.283 |
FU | 0.659045 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.019 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.099 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.094 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.009 |
CL | 1.23 |
T12 | 0.54 |
hERG | 0.005 |
Ames | 0.453 |
ROA | 0.138 |
SkinSen | 0.097 |
Carcinogencity | 0.113 |
EI | 0.009 |
Respiratory | 0.939 |
NR-Aromatase | 0.036 |
Antiviral | Yes |
Prediction | 0.557565 |