Chemoinformaics analysis of Isoamaranthin
Molecular Weight | 726.597 | nRot | 11 |
Heavy Atom Molecular Weight | 692.325 | nRig | 32 |
Exact Molecular Weight | 726.176 | nRing | 5 |
Solubility: LogS | -1.736 | nHRing | 4 |
Solubility: LogP | -1.97 | No. of Aliphatic Rings | 4 |
Acid Count | 4 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 1 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 19 | No. of Arom Bond | 6 |
nHA | 17 | APOL | 90.209 |
nHD | 11 | BPOL | 47.375 |
QED | 0.098 |
Synth | 5.473 |
Natural Product Likeliness | 1.411 |
NR-PPAR-gamma | 0.053 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.962 |
HIA | 0.992 |
CACO-2 | -7.02 |
MDCK | 0.000327556 |
BBB | 0.323 |
PPB | 0.460956 |
VDSS | 0.54 |
FU | 0.34108 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.001 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.023 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.055 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.053 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0 |
CL | 1.305 |
T12 | 0.81 |
hERG | 0.011 |
Ames | 0.003 |
ROA | 0.024 |
SkinSen | 0.01 |
Carcinogencity | 0.002 |
EI | 0.003 |
Respiratory | 0.068 |
NR-Aromatase | 0.024 |
Antiviral | Yes |
Prediction | 0.657988 |