Chemoinformaics analysis of Acetyl-Lupeol
Molecular Weight | 821.413 | nRot | 27 |
Heavy Atom Molecular Weight | 720.613 | nRig | 27 |
Exact Molecular Weight | 820.767 | nRing | 5 |
Solubility: LogS | -8.505 | nHRing | 0 |
Solubility: LogP | 16.251 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 159 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 59 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 100 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 56 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 162.605 |
nHD | 0 | BPOL | 104.661 |
QED | 0.047 |
Synth | 5.112 |
Natural Product Likeliness | 1.611 |
NR-PPAR-gamma | 0.009 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5.352 |
MDCK | 0.00000233 |
BBB | 0.088 |
PPB | 1.06959 |
VDSS | 4.557 |
FU | 0.00452902 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.148 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.46 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.749 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.024 |
CYP3a4-inh | 0.105 |
CYP3a4-sub | 0.101 |
CL | 5.112 |
T12 | 0 |
hERG | 0.226 |
Ames | 0.009 |
ROA | 0.059 |
SkinSen | 0.969 |
Carcinogencity | 0.002 |
EI | 0.463 |
Respiratory | 0.302 |
NR-Aromatase | 0.12 |
Antiviral | Yes |
Prediction | 0.6992 |