Chemoinformaics analysis of CAFTARIC-ACID
Molecular Weight | 330.424 | nRot | 6 |
Heavy Atom Molecular Weight | 304.216 | nRig | 14 |
Exact Molecular Weight | 330.183 | nRing | 2 |
Solubility: LogS | -3.691 | nHRing | 1 |
Solubility: LogP | 6.018 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 53.9446 |
nHD | 2 | BPOL | 28.6874 |
QED | 0.813 |
Synth | 4.26 |
Natural Product Likeliness | 1.756 |
NR-PPAR-gamma | 0.974 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.005 |
HIA | 0.014 |
CACO-2 | -4.734 |
MDCK | 0.000023 |
BBB | 0.072 |
PPB | 0.957181 |
VDSS | 1.419 |
FU | 0.0556279 |
CYP1A2-inh | 0.301 |
CYP1A2-sub | 0.407 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.244 |
CYP2c9-inh | 0.109 |
CYP2c9-sub | 0.212 |
CYP2d6-inh | 0.184 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.067 |
CYP3a4-sub | 0.054 |
CL | 2.602 |
T12 | 0.511 |
hERG | 0.039 |
Ames | 0.003 |
ROA | 0.08 |
SkinSen | 0.4 |
Carcinogencity | 0.543 |
EI | 0.046 |
Respiratory | 0.615 |
NR-Aromatase | 0.016 |
Antiviral | No |
Prediction | 0.726756 |