Chemoinformaics analysis of Leucosceptoside A
Molecular Weight | 638.619 | nRot | 11 |
Heavy Atom Molecular Weight | 600.315 | nRig | 26 |
Exact Molecular Weight | 638.221 | nRing | 4 |
Solubility: LogS | -2.578 | nHRing | 2 |
Solubility: LogP | 0.964 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 15 | No. of Arom Bond | 12 |
nHA | 15 | APOL | 87.4681 |
nHD | 8 | BPOL | 49.4059 |
QED | 0.086 |
Synth | 4.694 |
Natural Product Likeliness | 1.821 |
NR-PPAR-gamma | 0.195 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.997 |
HIA | 0.942 |
CACO-2 | -6.53 |
MDCK | 0.0000356 |
BBB | 0.06 |
PPB | 0.945763 |
VDSS | 0.296 |
FU | 0.0672101 |
CYP1A2-inh | 0.084 |
CYP1A2-sub | 0.047 |
CYP2c19-inh | 0.069 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.098 |
CYP2c9-sub | 0.315 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.183 |
CYP3a4-inh | 0.086 |
CYP3a4-sub | 0.039 |
CL | 1.684 |
T12 | 0.792 |
hERG | 0.316 |
Ames | 0.602 |
ROA | 0.053 |
SkinSen | 0.958 |
Carcinogencity | 0.029 |
EI | 0.016 |
Respiratory | 0.06 |
NR-Aromatase | 0.845 |
Antiviral | Yes |
Prediction | 0.865739 |