Chemoinformaics analysis of Parkinol
Molecular Weight | 337.935 | nRot | 5 |
Heavy Atom Molecular Weight | 305.679 | nRig | 18 |
Exact Molecular Weight | 337.217 | nRing | 3 |
Solubility: LogS | -4.344 | nHRing | 1 |
Solubility: LogP | 4.313 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 58.8194 |
nHD | 1 | BPOL | 34.3226 |
QED | 0.875 |
Synth | 2.618 |
Natural Product Likeliness | -0.429 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.9 |
Pgp-sub | 0.379 |
HIA | 0.006 |
CACO-2 | -4.654 |
MDCK | 0.0000133 |
BBB | 0.992 |
PPB | 0.725653 |
VDSS | 3.732 |
FU | 0.246889 |
CYP1A2-inh | 0.091 |
CYP1A2-sub | 0.644 |
CYP2c19-inh | 0.098 |
CYP2c19-sub | 0.693 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.025 |
CYP2d6-inh | 0.991 |
CYP2d6-sub | 0.889 |
CYP3a4-inh | 0.044 |
CYP3a4-sub | 0.622 |
CL | 8.785 |
T12 | 0.02 |
hERG | 0.861 |
Ames | 0.012 |
ROA | 0.145 |
SkinSen | 0.945 |
Carcinogencity | 0.066 |
EI | 0.073 |
Respiratory | 0.978 |
NR-Aromatase | 0.825 |
Antiviral | Yes |
Prediction | 0.738198 |