Chemoinformaics analysis of 2,4-METHYLENE-CHOLESTEROL
Molecular Weight | 410.686 | nRot | 5 |
Heavy Atom Molecular Weight | 364.318 | nRig | 22 |
Exact Molecular Weight | 410.355 | nRing | 4 |
Solubility: LogS | -6.273 | nHRing | 0 |
Solubility: LogP | 6.866 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 76 | 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 | 3 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 79.9045 |
nHD | 1 | BPOL | 46.1475 |
QED | 0.46 |
Synth | 4.743 |
Natural Product Likeliness | 2.313 |
NR-PPAR-gamma | 0.099 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.703 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.807 |
MDCK | 0.00000738 |
BBB | 0.77 |
PPB | 0.974248 |
VDSS | 2.05 |
FU | 0.0118246 |
CYP1A2-inh | 0.061 |
CYP1A2-sub | 0.414 |
CYP2c19-inh | 0.172 |
CYP2c19-sub | 0.91 |
CYP2c9-inh | 0.199 |
CYP2c9-sub | 0.229 |
CYP2d6-inh | 0.038 |
CYP2d6-sub | 0.539 |
CYP3a4-inh | 0.243 |
CYP3a4-sub | 0.375 |
CL | 7.287 |
T12 | 0.014 |
hERG | 0.283 |
Ames | 0.031 |
ROA | 0.252 |
SkinSen | 0.571 |
Carcinogencity | 0.146 |
EI | 0.01 |
Respiratory | 0.967 |
NR-Aromatase | 0.095 |
Antiviral | No |
Prediction | 0.521156 |