Chemoinformaics analysis of 9H-Xanthen-9-ol
Molecular Weight | 198.221 | nRot | 0 |
Heavy Atom Molecular Weight | 188.141 | nRig | 16 |
Exact Molecular Weight | 198.068 | nRing | 3 |
Solubility: LogS | -2.82 | nHRing | 1 |
Solubility: LogP | 2.474 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 29.9819 |
nHD | 1 | BPOL | 11.7681 |
QED | 0.705 |
Synth | 2.002 |
Natural Product Likeliness | 0.328 |
NR-PPAR-gamma | 0.039 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.813 |
HIA | 0.004 |
CACO-2 | -4.642 |
MDCK | 0.0000243 |
BBB | 0.486 |
PPB | 0.843475 |
VDSS | 1.056 |
FU | 0.130462 |
CYP1A2-inh | 0.712 |
CYP1A2-sub | 0.876 |
CYP2c19-inh | 0.834 |
CYP2c19-sub | 0.788 |
CYP2c9-inh | 0.431 |
CYP2c9-sub | 0.763 |
CYP2d6-inh | 0.336 |
CYP2d6-sub | 0.691 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.542 |
CL | 5.302 |
T12 | 0.762 |
hERG | 0.038 |
Ames | 0.895 |
ROA | 0.048 |
SkinSen | 0.771 |
Carcinogencity | 0.659 |
EI | 0.879 |
Respiratory | 0.3 |
NR-Aromatase | 0.528 |
Antiviral | No |
Prediction | 0.736729 |