Chemoinformaics analysis of Cholestan-3-one
Molecular Weight | 386.664 | nRot | 5 |
Heavy Atom Molecular Weight | 340.296 | nRig | 21 |
Exact Molecular Weight | 386.355 | nRing | 4 |
Solubility: LogS | -6.807 | nHRing | 0 |
Solubility: LogP | 7.246 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | 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 | 76.5645 |
nHD | 0 | BPOL | 47.0155 |
QED | 0.473 |
Synth | 4.128 |
Natural Product Likeliness | 2.139 |
NR-PPAR-gamma | 0.112 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.552 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.916 |
MDCK | 0.00000915 |
BBB | 0.967 |
PPB | 0.988121 |
VDSS | 1.544 |
FU | 0.01536 |
CYP1A2-inh | 0.056 |
CYP1A2-sub | 0.376 |
CYP2c19-inh | 0.083 |
CYP2c19-sub | 0.935 |
CYP2c9-inh | 0.104 |
CYP2c9-sub | 0.71 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.494 |
CYP3a4-inh | 0.143 |
CYP3a4-sub | 0.31 |
CL | 18.506 |
T12 | 0.048 |
hERG | 0.147 |
Ames | 0.019 |
ROA | 0.02 |
SkinSen | 0.618 |
Carcinogencity | 0.02 |
EI | 0.013 |
Respiratory | 0.933 |
NR-Aromatase | 0.039 |
Antiviral | No |
Prediction | 0.714122 |