Chemoinformaics analysis of BACOSIDE A3
Molecular Weight | 929.107 | nRot | 10 |
Heavy Atom Molecular Weight | 852.499 | nRig | 46 |
Exact Molecular Weight | 928.503 | nRing | 9 |
Solubility: LogS | -2.208 | nHRing | 5 |
Solubility: LogP | 1.434 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 141 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 65 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 76 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 47 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 18 | No. of Arom Bond | 0 |
nHA | 18 | APOL | 143.602 |
nHD | 10 | BPOL | 90.1317 |
QED | 0.102 |
Synth | 7.872 |
Natural Product Likeliness | 2.379 |
NR-PPAR-gamma | 0.353 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.989 |
Pgp-sub | 0.089 |
HIA | 0.992 |
CACO-2 | -5.931 |
MDCK | 0.00020467 |
BBB | 0.077 |
PPB | 0.689094 |
VDSS | 0.009 |
FU | 0.104499 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.13 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.501 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.038 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.081 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.032 |
CL | 0.469 |
T12 | 0.028 |
hERG | 0.004 |
Ames | 0.122 |
ROA | 0.931 |
SkinSen | 0.011 |
Carcinogencity | 0.011 |
EI | 0.001 |
Respiratory | 0.093 |
NR-Aromatase | 0.75 |
Antiviral | Yes |
Prediction | 0.861358 |