Chemoinformaics analysis of Chrycolide
Molecular Weight | 232.26 | nRot | 1 |
Heavy Atom Molecular Weight | 224.196 | nRig | 15 |
Exact Molecular Weight | 232.019 | nRing | 3 |
Solubility: LogS | -3.277 | nHRing | 2 |
Solubility: LogP | 3.817 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 11 |
No. of Oxygen atom | 3 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 30.6803 |
nHD | 1 | BPOL | 13.0897 |
QED | 0.674 |
Synth | 2.773 |
Natural Product Likeliness | -0.351 |
NR-PPAR-gamma | 0.977 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0 |
HIA | 0.012 |
CACO-2 | -4.753 |
MDCK | 0.0000162 |
BBB | 0.045 |
PPB | 0.987145 |
VDSS | 0.527 |
FU | 0.0188273 |
CYP1A2-inh | 0.981 |
CYP1A2-sub | 0.243 |
CYP2c19-inh | 0.206 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.584 |
CYP2c9-sub | 0.797 |
CYP2d6-inh | 0.823 |
CYP2d6-sub | 0.802 |
CYP3a4-inh | 0.386 |
CYP3a4-sub | 0.141 |
CL | 4.287 |
T12 | 0.288 |
hERG | 0.003 |
Ames | 0.177 |
ROA | 0.19 |
SkinSen | 0.711 |
Carcinogencity | 0.211 |
EI | 0.929 |
Respiratory | 0.961 |
NR-Aromatase | 0.589 |
Antiviral | No |
Prediction | 0.754139 |