Chemoinformaics analysis of Isoxanthanol
Molecular Weight | 308.374 | nRot | 4 |
Heavy Atom Molecular Weight | 284.182 | nRig | 14 |
Exact Molecular Weight | 308.162 | nRing | 2 |
Solubility: LogS | -2.559 | nHRing | 1 |
Solubility: LogP | 1.857 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 48.403 |
nHD | 1 | BPOL | 29.285 |
QED | 0.489 |
Synth | 4.61 |
Natural Product Likeliness | 2.527 |
NR-PPAR-gamma | 0.854 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.211 |
CACO-2 | -4.838 |
MDCK | 0.000028 |
BBB | 0.978 |
PPB | 0.669927 |
VDSS | 0.997 |
FU | 0.282417 |
CYP1A2-inh | 0.049 |
CYP1A2-sub | 0.064 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.155 |
CYP2c9-inh | 0.031 |
CYP2c9-sub | 0.391 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.146 |
CYP3a4-inh | 0.446 |
CYP3a4-sub | 0.314 |
CL | 8.08 |
T12 | 0.178 |
hERG | 0.002 |
Ames | 0.015 |
ROA | 0.462 |
SkinSen | 0.09 |
Carcinogencity | 0.918 |
EI | 0.116 |
Respiratory | 0.956 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.842528 |