Chemoinformaics analysis of Carumbelloside III
Molecular Weight | 818.951 | nRot | 10 |
Heavy Atom Molecular Weight | 752.423 | nRig | 38 |
Exact Molecular Weight | 818.43 | nRing | 7 |
Solubility: LogS | -1.672 | nHRing | 3 |
Solubility: LogP | -0.66 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 123 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 57 | No. of Aromatic Carbocycles | 0 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 40 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 17 | No. of Arom Bond | 0 |
nHA | 17 | APOL | 124.442 |
nHD | 10 | BPOL | 78.3637 |
QED | 0.113 |
Synth | 6.055 |
Natural Product Likeliness | 2.139 |
NR-PPAR-gamma | 0.226 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.061 |
HIA | 0.994 |
CACO-2 | -6.124 |
MDCK | 0.000273422 |
BBB | 0.146 |
PPB | 0.50035 |
VDSS | 0.103 |
FU | 0.191557 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.105 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.191 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.056 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.101 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.019 |
CL | 0.753 |
T12 | 0.05 |
hERG | 0.023 |
Ames | 0.085 |
ROA | 0.969 |
SkinSen | 0.002 |
Carcinogencity | 0.053 |
EI | 0.002 |
Respiratory | 0.025 |
NR-Aromatase | 0.786 |
Antiviral | Yes |
Prediction | 0.861694 |