Chemoinformaics analysis of PHLORETIC-ACID
Molecular Weight | 166.176 | nRot | 3 |
Heavy Atom Molecular Weight | 156.096 | nRig | 7 |
Exact Molecular Weight | 166.063 | nRing | 1 |
Solubility: LogS | -1.442 | nHRing | 0 |
Solubility: LogP | 1.117 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 24.1039 |
nHD | 2 | BPOL | 10.9001 |
QED | 0.713 |
Synth | 1.521 |
Natural Product Likeliness | 0.602 |
NR-PPAR-gamma | 0.397 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.005 |
HIA | 0.02 |
CACO-2 | -5.163 |
MDCK | 0.0000108 |
BBB | 0.093 |
PPB | 0.680971 |
VDSS | 0.213 |
FU | 0.21675 |
CYP1A2-inh | 0.047 |
CYP1A2-sub | 0.09 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.949 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.548 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.073 |
CL | 13.199 |
T12 | 0.894 |
hERG | 0.035 |
Ames | 0.029 |
ROA | 0.565 |
SkinSen | 0.285 |
Carcinogencity | 0.458 |
EI | 0.972 |
Respiratory | 0.042 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.888168 |