Chemoinformaics analysis of ?-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 | -7.008 | nHRing | 0 |
Solubility: LogP | 7.655 | 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 | 4.721 |
Natural Product Likeliness | 3.157 |
NR-PPAR-gamma | 0.028 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.409 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -4.924 |
MDCK | 0.00000758 |
BBB | 0.507 |
PPB | 1.00389 |
VDSS | 1.873 |
FU | 0.0178478 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.307 |
CYP2c19-inh | 0.063 |
CYP2c19-sub | 0.969 |
CYP2c9-inh | 0.088 |
CYP2c9-sub | 0.201 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.31 |
CYP3a4-inh | 0.211 |
CYP3a4-sub | 0.771 |
CL | 8.318 |
T12 | 0.007 |
hERG | 0.002 |
Ames | 0.012 |
ROA | 0.181 |
SkinSen | 0.019 |
Carcinogencity | 0.019 |
EI | 0.14 |
Respiratory | 0.955 |
NR-Aromatase | 0.703 |
Antiviral | No |
Prediction | 0.663934 |