Chemoinformaics analysis of delta-Amyrin
Molecular Weight | 426.729 | nRot | 0 |
Heavy Atom Molecular Weight | 376.329 | nRig | 11 |
Exact Molecular Weight | 426.386 | nRing | 5 |
Solubility: LogS | -5.098 | nHRing | 0 |
Solubility: LogP | 4.145 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 84.2417 |
nHD | 1 | BPOL | 50.1604 |
QED | 0.644 |
Synth | 2.504 |
Natural Product Likeliness | 0.634 |
NR-PPAR-gamma | 0.328 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.973 |
Pgp-sub | 0.002 |
HIA | 0.026 |
CACO-2 | -4.999 |
MDCK | 0.0000155 |
BBB | 0.308 |
PPB | 0.943181 |
VDSS | 1.534 |
FU | 0.0895723 |
CYP1A2-inh | 0.769 |
CYP1A2-sub | 0.879 |
CYP2c19-inh | 0.818 |
CYP2c19-sub | 0.817 |
CYP2c9-inh | 0.712 |
CYP2c9-sub | 0.768 |
CYP2d6-inh | 0.704 |
CYP2d6-sub | 0.695 |
CYP3a4-inh | 0.392 |
CYP3a4-sub | 0.482 |
CL | 2.768 |
T12 | 0.095 |
hERG | 0.013 |
Ames | 0.022 |
ROA | 0.211 |
SkinSen | 0.398 |
Carcinogencity | 0.112 |
EI | 0.952 |
Respiratory | 0.945 |
NR-Aromatase | 0.047 |
Antiviral | No |
Prediction | 0.715068 |