Chemoinformaics analysis of alpha-Amyrin linoleate
Molecular Weight | 689.166 | nRot | 15 |
Heavy Atom Molecular Weight | 608.526 | nRig | 29 |
Exact Molecular Weight | 688.616 | nRing | 5 |
Solubility: LogS | -3.99 | nHRing | 0 |
Solubility: LogP | 11.621 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 130 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 80 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 48 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 135.107 |
nHD | 0 | BPOL | 82.8606 |
QED | 0.097 |
Synth | 5.103 |
Natural Product Likeliness | 2.479 |
NR-PPAR-gamma | 0.15 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.031 |
CACO-2 | -5.085 |
MDCK | 0.0000215 |
BBB | 0.15 |
PPB | 1.02455 |
VDSS | 3.353 |
FU | 0.0156959 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.195 |
CYP2c19-inh | 0.089 |
CYP2c19-sub | 0.926 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0.901 |
CYP2d6-inh | 0.166 |
CYP2d6-sub | 0.877 |
CYP3a4-inh | 0.61 |
CYP3a4-sub | 0.461 |
CL | 3.88 |
T12 | 0.091 |
hERG | 0.334 |
Ames | 0.008 |
ROA | 0.048 |
SkinSen | 0.961 |
Carcinogencity | 0.011 |
EI | 0.162 |
Respiratory | 0.952 |
NR-Aromatase | 0.218 |
Antiviral | Yes |
Prediction | 0.716898 |