Chemoinformaics analysis of ABRUSOSIDE C
Molecular Weight | 808.959 | nRot | 9 |
Heavy Atom Molecular Weight | 744.447 | nRig | 42 |
Exact Molecular Weight | 808.424 | nRing | 8 |
Solubility: LogS | -2.967 | nHRing | 3 |
Solubility: LogP | 0.901 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 121 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 57 | No. of Aromatic Carbocycles | 0 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 15 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 124.845 |
nHD | 8 | BPOL | 74.6212 |
QED | 0.121 |
Synth | 6.778 |
Natural Product Likeliness | 2.777 |
NR-PPAR-gamma | 0.852 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.856 |
Pgp-sub | 0.035 |
HIA | 0.983 |
CACO-2 | -5.99 |
MDCK | 0.0000837 |
BBB | 0.073 |
PPB | 0.879329 |
VDSS | 0.498 |
FU | 0.0578049 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.247 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.463 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.08 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.098 |
CYP3a4-inh | 0.093 |
CYP3a4-sub | 0.056 |
CL | 1.013 |
T12 | 0.064 |
hERG | 0.02 |
Ames | 0.067 |
ROA | 0.397 |
SkinSen | 0.016 |
Carcinogencity | 0.032 |
EI | 0.003 |
Respiratory | 0.216 |
NR-Aromatase | 0.813 |
Antiviral | Yes |
Prediction | 0.853424 |