Chemoinformaics analysis of Cerleaside A
Molecular Weight | 327.424 | nRot | 0 |
Heavy Atom Molecular Weight | 302.224 | nRig | 27 |
Exact Molecular Weight | 327.183 | nRing | 8 |
Solubility: LogS | -3.01 | nHRing | 3 |
Solubility: LogP | 1.248 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 9 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 20 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 53.5758 |
nHD | 2 | BPOL | 27.6582 |
QED | 0.659 |
Synth | 5.605 |
Natural Product Likeliness | 3.265 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.125 |
HIA | 0.068 |
CACO-2 | -5.366 |
MDCK | 0.0000121 |
BBB | 0.272 |
PPB | 0.375592 |
VDSS | 1.854 |
FU | 0.590119 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.957 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.866 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.093 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.167 |
CYP3a4-inh | 0.665 |
CYP3a4-sub | 0.748 |
CL | 15.525 |
T12 | 0.102 |
hERG | 0.003 |
Ames | 0.031 |
ROA | 0.969 |
SkinSen | 0.007 |
Carcinogencity | 0.93 |
EI | 0.008 |
Respiratory | 0.979 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.608366 |