Chemoinformaics analysis of Chlorophyllin A
Molecular Weight | 618.973 | nRot | 7 |
Heavy Atom Molecular Weight | 584.701 | nRig | 33 |
Exact Molecular Weight | 618.233 | nRing | 5 |
Solubility: LogS | -2.52 | nHRing | 5 |
Solubility: LogP | 1 | No. of Aliphatic Rings | 4 |
Acid Count | 5 | No. of Aromatic Rings | 1 |
Base Count | 3 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 8 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 34 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 5 |
No. of Oxygen atom | 6 | No. of Arom Bond | 5 |
nHA | 9 | APOL | 99.263 |
nHD | 0 | BPOL | 40.8674 |
QED | 0.203 |
Synth | 7.105 |
Natural Product Likeliness | 0.284 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.008 |
Pgp-sub | 0.005 |
HIA | 0.062 |
CACO-2 | -5.767 |
MDCK | 0.00000706 |
BBB | 0.015 |
PPB | 0.995739 |
VDSS | 0.494 |
FU | 0.0158989 |
CYP1A2-inh | 0.776 |
CYP1A2-sub | 0.068 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.793 |
CYP2c9-sub | 0.617 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.047 |
CYP3a4-inh | 0.2 |
CYP3a4-sub | 0.33 |
CL | 2.04 |
T12 | 0.899 |
hERG | 0.281 |
Ames | 0.57 |
ROA | 0.999 |
SkinSen | 0.959 |
Carcinogencity | 0.95 |
EI | 0.015 |
Respiratory | 0.982 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.740804 |