Chemoinformaics analysis of 4-cholesten-3-one
Molecular Weight | 384.648 | nRot | 5 |
Heavy Atom Molecular Weight | 340.296 | nRig | 21 |
Exact Molecular Weight | 384.339 | nRing | 4 |
Solubility: LogS | -6.864 | nHRing | 0 |
Solubility: LogP | 7.343 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 72 | 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 | 3 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | 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 | 75.2309 |
nHD | 0 | BPOL | 45.0091 |
QED | 0.446 |
Synth | 4.184 |
Natural Product Likeliness | 2.431 |
NR-PPAR-gamma | 0.75 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.558 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.811 |
MDCK | 0.0000081 |
BBB | 0.981 |
PPB | 0.982826 |
VDSS | 1.693 |
FU | 0.0171272 |
CYP1A2-inh | 0.068 |
CYP1A2-sub | 0.382 |
CYP2c19-inh | 0.13 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.144 |
CYP2c9-sub | 0.799 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.265 |
CYP3a4-inh | 0.255 |
CYP3a4-sub | 0.431 |
CL | 15.046 |
T12 | 0.058 |
hERG | 0.055 |
Ames | 0.022 |
ROA | 0.039 |
SkinSen | 0.157 |
Carcinogencity | 0.084 |
EI | 0.016 |
Respiratory | 0.95 |
NR-Aromatase | 0.065 |
Antiviral | No |
Prediction | 0.693807 |