Chemoinformaics analysis of Leucasperoside B
Molecular Weight | 626.74 | nRot | 7 |
Heavy Atom Molecular Weight | 576.34 | nRig | 30 |
Exact Molecular Weight | 626.33 | nRing | 5 |
Solubility: LogS | -2.478 | nHRing | 2 |
Solubility: LogP | 0.257 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 94 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 32 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 96.4036 |
nHD | 7 | BPOL | 57.9724 |
QED | 0.147 |
Synth | 5.45 |
Natural Product Likeliness | 2.695 |
NR-PPAR-gamma | 0.282 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.168 |
Pgp-sub | 0.034 |
HIA | 0.969 |
CACO-2 | -5.367 |
MDCK | 0.000089 |
BBB | 0.244 |
PPB | 0.656164 |
VDSS | 0.506 |
FU | 0.354388 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.07 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.46 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.068 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.121 |
CYP3a4-sub | 0.086 |
CL | 1.07 |
T12 | 0.141 |
hERG | 0.008 |
Ames | 0.136 |
ROA | 0.204 |
SkinSen | 0.015 |
Carcinogencity | 0.027 |
EI | 0.004 |
Respiratory | 0.95 |
NR-Aromatase | 0.854 |
Antiviral | Yes |
Prediction | 0.650415 |