Chemoinformaics analysis of Isoorientin
Molecular Weight | 448.38 | nRot | 3 |
Heavy Atom Molecular Weight | 428.22 | nRig | 24 |
Exact Molecular Weight | 448.101 | nRing | 4 |
Solubility: LogS | -3.702 | nHRing | 2 |
Solubility: LogP | -0.021 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 11 | No. of Arom Bond | 17 |
nHA | 11 | APOL | 57.2279 |
nHD | 8 | BPOL | 24.4041 |
QED | 0.247 |
Synth | 4.06 |
Natural Product Likeliness | 2.027 |
NR-PPAR-gamma | 0.954 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.741 |
HIA | 0.936 |
CACO-2 | -6.14 |
MDCK | 0.0000129 |
BBB | 0.027 |
PPB | 0.893983 |
VDSS | 0.91 |
FU | 0.134463 |
CYP1A2-inh | 0.041 |
CYP1A2-sub | 0.041 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.282 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.175 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.012 |
CL | 3.64 |
T12 | 0.718 |
hERG | 0.078 |
Ames | 0.732 |
ROA | 0.05 |
SkinSen | 0.513 |
Carcinogencity | 0.033 |
EI | 0.089 |
Respiratory | 0.036 |
NR-Aromatase | 0.922 |
Antiviral | Yes |
Prediction | 0.872425 |