Chemoinformaics analysis of Caratuberside D
Molecular Weight | 961.152 | nRot | 13 |
Heavy Atom Molecular Weight | 884.544 | nRig | 46 |
Exact Molecular Weight | 960.508 | nRing | 8 |
Solubility: LogS | -4.925 | nHRing | 3 |
Solubility: LogP | 4.396 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 144 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 68 | No. of Aromatic Carbocycles | 1 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 76 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 51 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 17 | No. of Arom Bond | 6 |
nHA | 17 | APOL | 149.48 |
nHD | 4 | BPOL | 97.0757 |
QED | 0.159 |
Synth | 6.468 |
Natural Product Likeliness | 2.074 |
NR-PPAR-gamma | 0.893 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.566 |
Pgp-sub | 0.999 |
HIA | 0.007 |
CACO-2 | -5.316 |
MDCK | 0.000300384 |
BBB | 0.014 |
PPB | 0.581908 |
VDSS | 0.54 |
FU | 0.104613 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.648 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.554 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.003 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.076 |
CYP3a4-inh | 0.358 |
CYP3a4-sub | 0.907 |
CL | 1.943 |
T12 | 0.079 |
hERG | 0.927 |
Ames | 0.783 |
ROA | 0.862 |
SkinSen | 0.117 |
Carcinogencity | 0.209 |
EI | 0.006 |
Respiratory | 0.958 |
NR-Aromatase | 0.73 |
Antiviral | Yes |
Prediction | 0.869469 |