Chemoinformaics analysis of Isochandalone
Molecular Weight | 404.462 | nRot | 3 |
Heavy Atom Molecular Weight | 380.27 | nRig | 24 |
Exact Molecular Weight | 404.162 | nRing | 4 |
Solubility: LogS | -2.561 | nHRing | 2 |
Solubility: LogP | 6.307 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 61.763 |
nHD | 2 | BPOL | 28.417 |
QED | 0.558 |
Synth | 3.127 |
Natural Product Likeliness | 2.366 |
NR-PPAR-gamma | 0.983 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.97 |
Pgp-sub | 0.006 |
HIA | 0.029 |
CACO-2 | -4.791 |
MDCK | 0.0000204 |
BBB | 0.008 |
PPB | 0.983351 |
VDSS | 0.731 |
FU | 0.0398956 |
CYP1A2-inh | 0.744 |
CYP1A2-sub | 0.268 |
CYP2c19-inh | 0.944 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.896 |
CYP2c9-sub | 0.928 |
CYP2d6-inh | 0.826 |
CYP2d6-sub | 0.523 |
CYP3a4-inh | 0.373 |
CYP3a4-sub | 0.142 |
CL | 3.19 |
T12 | 0.174 |
hERG | 0.18 |
Ames | 0.011 |
ROA | 0.611 |
SkinSen | 0.844 |
Carcinogencity | 0.495 |
EI | 0.069 |
Respiratory | 0.759 |
NR-Aromatase | 0.866 |
Antiviral | Yes |
Prediction | 0.654581 |