Chemoinformaics analysis of beta-Amyrin Acetate
Molecular Weight | 468.766 | nRot | 1 |
Heavy Atom Molecular Weight | 416.35 | nRig | 27 |
Exact Molecular Weight | 468.397 | nRing | 5 |
Solubility: LogS | -6.988 | nHRing | 0 |
Solubility: LogP | 8.115 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | 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 | 89.7172 |
nHD | 0 | BPOL | 54.7708 |
QED | 0.284 |
Synth | 4.587 |
Natural Product Likeliness | 3.189 |
NR-PPAR-gamma | 0.127 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.123 |
Pgp-sub | 0 |
HIA | 0.036 |
CACO-2 | -4.964 |
MDCK | 0.00000778 |
BBB | 0.526 |
PPB | 1.00395 |
VDSS | 1.859 |
FU | 0.0212223 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.238 |
CYP2c19-inh | 0.061 |
CYP2c19-sub | 0.967 |
CYP2c9-inh | 0.086 |
CYP2c9-sub | 0.428 |
CYP2d6-inh | 0.068 |
CYP2d6-sub | 0.493 |
CYP3a4-inh | 0.2 |
CYP3a4-sub | 0.658 |
CL | 5.204 |
T12 | 0.008 |
hERG | 0.003 |
Ames | 0.016 |
ROA | 0.054 |
SkinSen | 0.03 |
Carcinogencity | 0.019 |
EI | 0.213 |
Respiratory | 0.961 |
NR-Aromatase | 0.584 |
Antiviral | No |
Prediction | 0.663934 |