Chemoinformaics analysis of 3-Hydroxy-1-oxacyclopentacosan-2-one
Molecular Weight | 382.629 | nRot | 0 |
Heavy Atom Molecular Weight | 336.261 | nRig | 26 |
Exact Molecular Weight | 382.345 | nRing | 1 |
Solubility: LogS | -5.633 | nHRing | 1 |
Solubility: LogP | 8.249 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 73.1585 |
nHD | 1 | BPOL | 48.7515 |
QED | 0.486 |
Synth | 2.996 |
Natural Product Likeliness | 0.271 |
NR-PPAR-gamma | 0.82 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -5.221 |
MDCK | 0.0000107 |
BBB | 0.026 |
PPB | 0.974836 |
VDSS | 1.195 |
FU | 0.0134347 |
CYP1A2-inh | 0.1 |
CYP1A2-sub | 0.177 |
CYP2c19-inh | 0.19 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.057 |
CYP2c9-sub | 0.95 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.035 |
CYP3a4-inh | 0.13 |
CYP3a4-sub | 0.014 |
CL | 4.01 |
T12 | 0.352 |
hERG | 0.119 |
Ames | 0.018 |
ROA | 0.03 |
SkinSen | 0.955 |
Carcinogencity | 0.04 |
EI | 0.931 |
Respiratory | 0.941 |
NR-Aromatase | 0.263 |
Antiviral | Yes |
Prediction | 0.723382 |