Chemoinformaics analysis of CHICORIC-ACID
Molecular Weight | 410.419 | nRot | 7 |
Heavy Atom Molecular Weight | 384.211 | nRig | 15 |
Exact Molecular Weight | 410.158 | nRing | 2 |
Solubility: LogS | -1.781 | nHRing | 0 |
Solubility: LogP | 1.585 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 57.9546 |
nHD | 5 | BPOL | 31.2914 |
QED | 0.188 |
Synth | 3.906 |
Natural Product Likeliness | 1.865 |
NR-PPAR-gamma | 0.952 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.578 |
HIA | 0.958 |
CACO-2 | -5.591 |
MDCK | 0.0000126 |
BBB | 0.69 |
PPB | 0.903502 |
VDSS | 0.885 |
FU | 0.0960773 |
CYP1A2-inh | 0.069 |
CYP1A2-sub | 0.126 |
CYP2c19-inh | 0.074 |
CYP2c19-sub | 0.112 |
CYP2c9-inh | 0.159 |
CYP2c9-sub | 0.863 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.199 |
CYP3a4-inh | 0.133 |
CYP3a4-sub | 0.144 |
CL | 13.536 |
T12 | 0.872 |
hERG | 0.067 |
Ames | 0.041 |
ROA | 0.041 |
SkinSen | 0.484 |
Carcinogencity | 0.09 |
EI | 0.011 |
Respiratory | 0.023 |
NR-Aromatase | 0.847 |
Antiviral | Yes |
Prediction | 0.653025 |