Chemoinformaics analysis of L-Dopa
Molecular Weight | 197.19 | nRot | 3 |
Heavy Atom Molecular Weight | 186.102 | nRig | 7 |
Exact Molecular Weight | 197.069 | nRing | 1 |
Solubility: LogS | -2.194 | nHRing | 0 |
Solubility: LogP | -2.551 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 26.6727 |
nHD | 4 | BPOL | 11.3333 |
QED | 0.513 |
Synth | 2.427 |
Natural Product Likeliness | 1.186 |
NR-PPAR-gamma | 0.046 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.65 |
HIA | 0.017 |
CACO-2 | -5.919 |
MDCK | 0.000744907 |
BBB | 0.094 |
PPB | 0.332149 |
VDSS | 0.472 |
FU | 0.741962 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.043 |
CYP2c19-inh | 0.056 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.322 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.226 |
CYP3a4-inh | 0.048 |
CYP3a4-sub | 0.035 |
CL | 22.504 |
T12 | 0.905 |
hERG | 0.034 |
Ames | 0.182 |
ROA | 0.214 |
SkinSen | 0.72 |
Carcinogencity | 0.116 |
EI | 0.089 |
Respiratory | 0.116 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.884993 |