Chemoinformaics analysis of Cholestan-3-one, Cyclic1,2 ethanediyl
Molecular Weight | 430.717 | nRot | 5 |
Heavy Atom Molecular Weight | 380.317 | nRig | 25 |
Exact Molecular Weight | 430.381 | nRing | 5 |
Solubility: LogS | -7.116 | nHRing | 1 |
Solubility: LogP | 7.496 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 83.3736 |
nHD | 0 | BPOL | 53.6324 |
QED | 0.442 |
Synth | 4.785 |
Natural Product Likeliness | 1.739 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.312 |
Pgp-sub | 0 |
HIA | 0.001 |
CACO-2 | -4.879 |
MDCK | 0.000033 |
BBB | 0.772 |
PPB | 0.983025 |
VDSS | 1.311 |
FU | 0.00716314 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.441 |
CYP2c19-inh | 0.088 |
CYP2c19-sub | 0.932 |
CYP2c9-inh | 0.102 |
CYP2c9-sub | 0.298 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.153 |
CYP3a4-inh | 0.169 |
CYP3a4-sub | 0.399 |
CL | 17.225 |
T12 | 0.018 |
hERG | 0.197 |
Ames | 0.03 |
ROA | 0.027 |
SkinSen | 0.96 |
Carcinogencity | 0.021 |
EI | 0.012 |
Respiratory | 0.544 |
NR-Aromatase | 0.222 |
Antiviral | Yes |
Prediction | 0.555787 |