Chemoinformaics analysis of Protochlorophyll a
Molecular Weight | 891.493 | nRot | 20 |
Heavy Atom Molecular Weight | 820.933 | nRig | 37 |
Exact Molecular Weight | 890.52 | nRing | 6 |
Solubility: LogS | -6.338 | nHRing | 5 |
Solubility: LogP | 11.536 | No. of Aliphatic Rings | 5 |
Acid Count | 2 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 135 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 65 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 8 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 55 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 5 |
No. of Oxygen atom | 5 | No. of Arom Bond | 5 |
nHA | 8 | APOL | 157.536 |
nHD | 0 | BPOL | 80.8605 |
QED | 0.059 |
Synth | 7.719 |
Natural Product Likeliness | 0.732 |
NR-PPAR-gamma | 0.308 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.994 |
HIA | 0.067 |
CACO-2 | -5.707 |
MDCK | 0.00000877 |
BBB | 0.02 |
PPB | 1.03723 |
VDSS | 3.908 |
FU | 0.00455704 |
CYP1A2-inh | 0.763 |
CYP1A2-sub | 0.185 |
CYP2c19-inh | 0.799 |
CYP2c19-sub | 0.822 |
CYP2c9-inh | 0.981 |
CYP2c9-sub | 0.768 |
CYP2d6-inh | 0.791 |
CYP2d6-sub | 0.038 |
CYP3a4-inh | 0.731 |
CYP3a4-sub | 0.905 |
CL | 2.292 |
T12 | 0.013 |
hERG | 0.738 |
Ames | 0.877 |
ROA | 0.907 |
SkinSen | 0.976 |
Carcinogencity | 0.76 |
EI | 0.007 |
Respiratory | 0.984 |
NR-Aromatase | 0.993 |
Antiviral | Yes |
Prediction | 0.5987 |