Chemoinformaics analysis of Carumbelloside IV
Molecular Weight | 923.059 | nRot | 12 |
Heavy Atom Molecular Weight | 852.499 | nRig | 45 |
Exact Molecular Weight | 922.456 | nRing | 8 |
Solubility: LogS | -3.062 | nHRing | 3 |
Solubility: LogP | 1.799 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 135 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 65 | No. of Aromatic Carbocycles | 1 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 47 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 18 | No. of Arom Bond | 6 |
nHA | 18 | APOL | 139.602 |
nHD | 9 | BPOL | 84.9805 |
QED | 0.102 |
Synth | 6.164 |
Natural Product Likeliness | 1.972 |
NR-PPAR-gamma | 0.343 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.045 |
Pgp-sub | 0.075 |
HIA | 0.995 |
CACO-2 | -6.163 |
MDCK | 0.000203605 |
BBB | 0.086 |
PPB | 0.77683 |
VDSS | 0.299 |
FU | 0.0943586 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.09 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.082 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.061 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.111 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.062 |
CL | 0.776 |
T12 | 0.027 |
hERG | 0.035 |
Ames | 0.081 |
ROA | 0.946 |
SkinSen | 0.002 |
Carcinogencity | 0.038 |
EI | 0.002 |
Respiratory | 0.01 |
NR-Aromatase | 0.78 |
Antiviral | Yes |
Prediction | 0.865089 |