Chemoinformaics analysis of Phthalic Acid
Molecular Weight | 166.132 | nRot | 2 |
Heavy Atom Molecular Weight | 160.084 | nRig | 8 |
Exact Molecular Weight | 166.027 | nRing | 1 |
Solubility: LogS | -1.234 | nHRing | 0 |
Solubility: LogP | 1.187 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 2 | APOL | 20.5688 |
nHD | 2 | BPOL | 7.75524 |
QED | 0.689 |
Synth | 1.398 |
Natural Product Likeliness | -0.138 |
NR-PPAR-gamma | 0.026 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.071 |
CACO-2 | -5.74 |
MDCK | 0.0000102 |
BBB | 0.399 |
PPB | 0.534213 |
VDSS | 0.204 |
FU | 0.341176 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.043 |
CYP2c19-inh | 0.043 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.111 |
CYP2c9-sub | 0.058 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.055 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.025 |
CL | 1.376 |
T12 | 0.91 |
hERG | 0.108 |
Ames | 0.019 |
ROA | 0.111 |
SkinSen | 0.374 |
Carcinogencity | 0.01 |
EI | 0.995 |
Respiratory | 0.219 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.803244 |