Chemoinformaics analysis of Agathalic acid
Molecular Weight | 318.457 | nRot | 5 |
Heavy Atom Molecular Weight | 288.217 | nRig | 15 |
Exact Molecular Weight | 318.219 | nRing | 2 |
Solubility: LogS | -3.892 | nHRing | 0 |
Solubility: LogP | 3.83 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 55.8098 |
nHD | 1 | BPOL | 31.8322 |
QED | 0.586 |
Synth | 4.436 |
Natural Product Likeliness | 3.248 |
NR-PPAR-gamma | 0.979 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.285 |
MDCK | 0.0000162 |
BBB | 0.027 |
PPB | 0.737487 |
VDSS | 0.455 |
FU | 0.160523 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.138 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.401 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.743 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.066 |
CYP3a4-inh | 0.581 |
CYP3a4-sub | 0.136 |
CL | 3.191 |
T12 | 0.786 |
hERG | 0.013 |
Ames | 0.105 |
ROA | 0.046 |
SkinSen | 0.953 |
Carcinogencity | 0.214 |
EI | 0.97 |
Respiratory | 0.973 |
NR-Aromatase | 0.613 |
Antiviral | Yes |
Prediction | 0.595156 |