Chemoinformaics analysis of Cascaroside B
Molecular Weight | 580.539 | nRot | 6 |
Heavy Atom Molecular Weight | 548.283 | nRig | 28 |
Exact Molecular Weight | 580.179 | nRing | 5 |
Solubility: LogS | -2.286 | nHRing | 2 |
Solubility: LogP | -0.523 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 14 | No. of Arom Bond | 12 |
nHA | 14 | APOL | 77.6554 |
nHD | 10 | BPOL | 38.1786 |
QED | 0.136 |
Synth | 4.804 |
Natural Product Likeliness | 1.735 |
NR-PPAR-gamma | 0.133 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.955 |
HIA | 0.997 |
CACO-2 | -6.447 |
MDCK | 0.0000136 |
BBB | 0.202 |
PPB | 0.764114 |
VDSS | 0.423 |
FU | 0.194491 |
CYP1A2-inh | 0.068 |
CYP1A2-sub | 0.009 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.081 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.081 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.127 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.002 |
CL | 1.023 |
T12 | 0.771 |
hERG | 0.234 |
Ames | 0.33 |
ROA | 0.008 |
SkinSen | 0.824 |
Carcinogencity | 0.027 |
EI | 0.026 |
Respiratory | 0.011 |
NR-Aromatase | 0.243 |
Antiviral | Yes |
Prediction | 0.879243 |