Chemoinformaics analysis of 24-Ethylcholestan-3-ol
Molecular Weight | 416.734 | nRot | 6 |
Heavy Atom Molecular Weight | 364.318 | nRig | 20 |
Exact Molecular Weight | 416.402 | nRing | 4 |
Solubility: LogS | -7.046 | nHRing | 0 |
Solubility: LogP | 8.368 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 83.9052 |
nHD | 1 | BPOL | 52.1668 |
QED | 0.463 |
Synth | 4.371 |
Natural Product Likeliness | 2.388 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.865 |
Pgp-sub | 0.012 |
HIA | 0.003 |
CACO-2 | -4.759 |
MDCK | 0.0000138 |
BBB | 0.128 |
PPB | 0.951959 |
VDSS | 1.442 |
FU | 0.0139535 |
CYP1A2-inh | 0.079 |
CYP1A2-sub | 0.563 |
CYP2c19-inh | 0.088 |
CYP2c19-sub | 0.939 |
CYP2c9-inh | 0.148 |
CYP2c9-sub | 0.173 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.287 |
CYP3a4-inh | 0.316 |
CYP3a4-sub | 0.841 |
CL | 11.926 |
T12 | 0.034 |
hERG | 0.935 |
Ames | 0.003 |
ROA | 0.008 |
SkinSen | 0.961 |
Carcinogencity | 0.027 |
EI | 0.819 |
Respiratory | 0.121 |
NR-Aromatase | 0.02 |
Antiviral | No |
Prediction | 0.700518 |