Chemoinformaics analysis of Carumbelloside V
Molecular Weight | 1027.17 | nRot | 14 |
Heavy Atom Molecular Weight | 952.575 | nRig | 52 |
Exact Molecular Weight | 1026.48 | nRing | 9 |
Solubility: LogS | -3.722 | nHRing | 3 |
Solubility: LogP | 3.409 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 147 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 73 | No. of Aromatic Carbocycles | 2 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 54 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 19 | No. of Arom Bond | 12 |
nHA | 19 | APOL | 154.761 |
nHD | 8 | BPOL | 91.5973 |
QED | 0.1 |
Synth | 6.299 |
Natural Product Likeliness | 1.833 |
NR-PPAR-gamma | 0.147 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.928 |
Pgp-sub | 0.097 |
HIA | 0.987 |
CACO-2 | -5.884 |
MDCK | 0.0001411 |
BBB | 0.043 |
PPB | 0.902629 |
VDSS | 0.417 |
FU | 0.0474218 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.085 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.065 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.109 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.113 |
CL | 0.832 |
T12 | 0.015 |
hERG | 0.037 |
Ames | 0.078 |
ROA | 0.566 |
SkinSen | 0.003 |
Carcinogencity | 0.07 |
EI | 0.002 |
Respiratory | 0.005 |
NR-Aromatase | 0.757 |
Antiviral | Yes |
Prediction | 0.923748 |