Chemoinformaics analysis of XANTHOTOXOL
Molecular Weight | 202.165 | nRot | 0 |
Heavy Atom Molecular Weight | 196.117 | nRig | 16 |
Exact Molecular Weight | 202.027 | nRing | 3 |
Solubility: LogS | -3.147 | nHRing | 2 |
Solubility: LogP | 1.819 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 4 | No. of Arom Bond | 15 |
nHA | 4 | APOL | 25.5788 |
nHD | 1 | BPOL | 10.3592 |
QED | 0.568 |
Synth | 2.741 |
Natural Product Likeliness | 1.386 |
NR-PPAR-gamma | 0.907 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.068 |
HIA | 0.009 |
CACO-2 | -4.835 |
MDCK | 0.0000191 |
BBB | 0.023 |
PPB | 0.902641 |
VDSS | 0.669 |
FU | 0.102644 |
CYP1A2-inh | 0.985 |
CYP1A2-sub | 0.501 |
CYP2c19-inh | 0.168 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.337 |
CYP2c9-sub | 0.498 |
CYP2d6-inh | 0.784 |
CYP2d6-sub | 0.444 |
CYP3a4-inh | 0.503 |
CYP3a4-sub | 0.126 |
CL | 13.333 |
T12 | 0.837 |
hERG | 0.019 |
Ames | 0.28 |
ROA | 0.428 |
SkinSen | 0.526 |
Carcinogencity | 0.908 |
EI | 0.154 |
Respiratory | 0.85 |
NR-Aromatase | 0.675 |
Antiviral | No |
Prediction | 0.624428 |