Chemoinformaics analysis of elaeocarpusin
Molecular Weight | 1110.76 | nRot | 2 |
Heavy Atom Molecular Weight | 1076.48 | nRig | 72 |
Exact Molecular Weight | 1110.1 | nRing | 13 |
Solubility: LogS | -1.612 | nHRing | 8 |
Solubility: LogP | 1.235 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 113 | No. of Aliphatic Hetero Cycles | 8 |
No. of Heavy Atom | 79 | No. of Aromatic Carbocycles | 4 |
nHetero | 32 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 47 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 32 | No. of Arom Bond | 24 |
nHA | 32 | APOL | 126.825 |
nHD | 15 | BPOL | 57.545 |
QED | 0.054 |
Synth | 8.131 |
Natural Product Likeliness | 1.562 |
NR-PPAR-gamma | 0.11 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.14 |
Pgp-sub | 0.071 |
HIA | 1 |
CACO-2 | -7.084 |
MDCK | 0.0000258 |
BBB | 0.003 |
PPB | 0.815529 |
VDSS | 0.572 |
FU | 0.408835 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.045 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.026 |
CYP2c9-inh | 0.259 |
CYP2c9-sub | 0.013 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.052 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.032 |
CL | 5.021 |
T12 | 0.144 |
hERG | 0.001 |
Ames | 0.35 |
ROA | 0.007 |
SkinSen | 0.439 |
Carcinogencity | 0.025 |
EI | 0.892 |
Respiratory | 0 |
NR-Aromatase | 0.3 |
Antiviral | Yes |
Prediction | 0.777599 |