Chemoinformaics analysis of Isostrictinin
Molecular Weight | 634.455 | nRot | 3 |
Heavy Atom Molecular Weight | 612.279 | nRig | 23 |
Exact Molecular Weight | 634.081 | nRing | 5 |
Solubility: LogS | -3.957 | nHRing | 2 |
Solubility: LogP | -0.108 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 3 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 27 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 18 | No. of Arom Bond | 18 |
nHA | 18 | APOL | 74.1954 |
nHD | 11 | BPOL | 31.6186 |
QED | 0.224 |
Synth | 4.158 |
Natural Product Likeliness | 2.204 |
NR-PPAR-gamma | 0.929 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.643 |
HIA | 0.778 |
CACO-2 | -6.228 |
MDCK | 0.0000127 |
BBB | 0.047 |
PPB | 0.866518 |
VDSS | 0.897 |
FU | 0.152017 |
CYP1A2-inh | 0.071 |
CYP1A2-sub | 0.032 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.311 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.176 |
CYP3a4-inh | 0.076 |
CYP3a4-sub | 0.011 |
CL | 5.004 |
T12 | 0.825 |
hERG | 0.017 |
Ames | 0.765 |
ROA | 0.054 |
SkinSen | 0.139 |
Carcinogencity | 0.057 |
EI | 0.048 |
Respiratory | 0.029 |
NR-Aromatase | 0.891 |
Antiviral | Yes |
Prediction | 0.760989 |