Chemoinformaics analysis of 5alpha-cholestan-3beta-ol, 2-methylene-
Molecular Weight | 400.691 | nRot | 5 |
Heavy Atom Molecular Weight | 352.307 | nRig | 21 |
Exact Molecular Weight | 400.371 | nRing | 4 |
Solubility: LogS | -6.643 | nHRing | 0 |
Solubility: LogP | 7.245 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | 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 | 79.5681 |
nHD | 1 | BPOL | 48.1539 |
QED | 0.47 |
Synth | 4.49 |
Natural Product Likeliness | 2.361 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.24 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.787 |
MDCK | 0.0000105 |
BBB | 0.964 |
PPB | 0.984152 |
VDSS | 1.257 |
FU | 0.0136592 |
CYP1A2-inh | 0.056 |
CYP1A2-sub | 0.385 |
CYP2c19-inh | 0.08 |
CYP2c19-sub | 0.9 |
CYP2c9-inh | 0.111 |
CYP2c9-sub | 0.72 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.447 |
CYP3a4-inh | 0.143 |
CYP3a4-sub | 0.34 |
CL | 12.755 |
T12 | 0.018 |
hERG | 0.062 |
Ames | 0.034 |
ROA | 0.055 |
SkinSen | 0.771 |
Carcinogencity | 0.017 |
EI | 0.012 |
Respiratory | 0.549 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.666429 |