Chemoinformaics analysis of Xanthoxylin
Molecular Weight | 196.202 | nRot | 3 |
Heavy Atom Molecular Weight | 184.106 | nRig | 2 |
Exact Molecular Weight | 196.074 | nRing | 1 |
Solubility: LogS | -3.096 | nHRing | 0 |
Solubility: LogP | 3.287 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 27.9095 |
nHD | 1 | BPOL | 16.3785 |
QED | 0.348 |
Synth | 2.161 |
Natural Product Likeliness | 1.101 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.032 |
HIA | 0.005 |
CACO-2 | -4.299 |
MDCK | 0.0000339 |
BBB | 0.938 |
PPB | 0.88128 |
VDSS | 0.783 |
FU | 0.176104 |
CYP1A2-inh | 0.959 |
CYP1A2-sub | 0.607 |
CYP2c19-inh | 0.557 |
CYP2c19-sub | 0.706 |
CYP2c9-inh | 0.201 |
CYP2c9-sub | 0.892 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.363 |
CYP3a4-inh | 0.151 |
CYP3a4-sub | 0.164 |
CL | 11.228 |
T12 | 0.851 |
hERG | 0.045 |
Ames | 0.007 |
ROA | 0.019 |
SkinSen | 0.943 |
Carcinogencity | 0.779 |
EI | 0.965 |
Respiratory | 0.192 |
NR-Aromatase | 0.016 |
Antiviral | No |
Prediction | 0.864423 |