Chemoinformaics analysis of isoxanthochymol
Molecular Weight | 602.812 | nRot | 8 |
Heavy Atom Molecular Weight | 552.412 | nRig | 27 |
Exact Molecular Weight | 602.361 | nRing | 4 |
Solubility: LogS | -3.77 | nHRing | 1 |
Solubility: LogP | 8.542 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 94 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 38 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 101.612 |
nHD | 2 | BPOL | 54.5004 |
QED | 0.102 |
Synth | 6.122 |
Natural Product Likeliness | 2.178 |
NR-PPAR-gamma | 0.312 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.049 |
Pgp-sub | 0.015 |
HIA | 0.24 |
CACO-2 | -4.914 |
MDCK | 0.0000135 |
BBB | 0.015 |
PPB | 0.992484 |
VDSS | 1.238 |
FU | 0.0513128 |
CYP1A2-inh | 0.064 |
CYP1A2-sub | 0.291 |
CYP2c19-inh | 0.786 |
CYP2c19-sub | 0.486 |
CYP2c9-inh | 0.878 |
CYP2c9-sub | 0.952 |
CYP2d6-inh | 0.86 |
CYP2d6-sub | 0.044 |
CYP3a4-inh | 0.892 |
CYP3a4-sub | 0.795 |
CL | 16.382 |
T12 | 0.02 |
hERG | 0.001 |
Ames | 0.009 |
ROA | 0.251 |
SkinSen | 0.006 |
Carcinogencity | 0.297 |
EI | 0.035 |
Respiratory | 0.93 |
NR-Aromatase | 0.83 |
Antiviral | Yes |
Prediction | 0.766004 |