Chemoinformaics analysis of 25-Triol
Molecular Weight | 460.743 | nRot | 6 |
Heavy Atom Molecular Weight | 408.327 | nRig | 22 |
Exact Molecular Weight | 460.392 | nRing | 5 |
Solubility: LogS | -4.56 | nHRing | 0 |
Solubility: LogP | 4.83 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 87.1792 |
nHD | 3 | BPOL | 52.1668 |
QED | 0.443 |
Synth | 5.6 |
Natural Product Likeliness | 3.082 |
NR-PPAR-gamma | 0.087 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0 |
HIA | 0.016 |
CACO-2 | -4.865 |
MDCK | 0.000022 |
BBB | 0.367 |
PPB | 0.98883 |
VDSS | 1.421 |
FU | 0.0177815 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.417 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.935 |
CYP2c9-inh | 0.08 |
CYP2c9-sub | 0.279 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.737 |
CYP3a4-inh | 0.293 |
CYP3a4-sub | 0.534 |
CL | 17.215 |
T12 | 0.026 |
hERG | 0.066 |
Ames | 0.037 |
ROA | 0.111 |
SkinSen | 0.457 |
Carcinogencity | 0.012 |
EI | 0.014 |
Respiratory | 0.903 |
NR-Aromatase | 0.525 |
Antiviral | No |
Prediction | 0.646122 |