Chemoinformaics analysis of Abrusin
Molecular Weight | 476.434 | nRot | 5 |
Heavy Atom Molecular Weight | 452.242 | nRig | 24 |
Exact Molecular Weight | 476.132 | nRing | 4 |
Solubility: LogS | -3.664 | nHRing | 2 |
Solubility: LogP | 0.805 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 11 | No. of Arom Bond | 17 |
nHA | 11 | APOL | 63.235 |
nHD | 6 | BPOL | 31.889 |
QED | 0.3 |
Synth | 4.052 |
Natural Product Likeliness | 1.833 |
NR-PPAR-gamma | 0.938 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.886 |
HIA | 0.78 |
CACO-2 | -5.773 |
MDCK | 0.0000295 |
BBB | 0.109 |
PPB | 0.77611 |
VDSS | 1.119 |
FU | 0.173302 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.335 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.171 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.668 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.195 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.038 |
CL | 3.242 |
T12 | 0.419 |
hERG | 0.056 |
Ames | 0.698 |
ROA | 0.209 |
SkinSen | 0.045 |
Carcinogencity | 0.045 |
EI | 0.008 |
Respiratory | 0.027 |
NR-Aromatase | 0.932 |
Antiviral | Yes |
Prediction | 0.819407 |