Chemoinformaics analysis of Fenugreekine
Molecular Weight | 663.43 | nRot | 11 |
Heavy Atom Molecular Weight | 636.214 | nRig | 30 |
Exact Molecular Weight | 663.109 | nRing | 5 |
Solubility: LogS | -1.057 | nHRing | 5 |
Solubility: LogP | -4.145 | No. of Aliphatic Rings | 2 |
Acid Count | 2 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 23 | No. of Aromatic Hetero Cycles | 3 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 7 | No. of Arom Atom | 15 |
No. of Oxygen atom | 14 | No. of Arom Bond | 16 |
nHA | 18 | APOL | 79.2614 |
nHD | 8 | BPOL | 59.1806 |
QED | 0.113 |
Synth | 5.544 |
Natural Product Likeliness | 0.92 |
NR-PPAR-gamma | 0.117 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.996 |
HIA | 0.915 |
CACO-2 | -6.553 |
MDCK | 0.00000539 |
BBB | 0.683 |
PPB | 0.263819 |
VDSS | 0.569 |
FU | 0.632232 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.094 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.038 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.962 |
CYP2d6-inh | 0.22 |
CYP2d6-sub | 0.142 |
CYP3a4-inh | 0.085 |
CYP3a4-sub | 0.009 |
CL | 1.308 |
T12 | 0.901 |
hERG | 0.021 |
Ames | 0.104 |
ROA | 0.095 |
SkinSen | 0.17 |
Carcinogencity | 0.271 |
EI | 0.005 |
Respiratory | 0.757 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.52691 |