Chemoinformaics analysis of 2-HYDROXYCYCLOPENTADECAN-1-ONE
Molecular Weight | 240.387 | nRot | 0 |
Heavy Atom Molecular Weight | 212.163 | nRig | 15 |
Exact Molecular Weight | 240.209 | nRing | 1 |
Solubility: LogS | -0.498 | nHRing | 0 |
Solubility: LogP | -0.563 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 45.3242 |
nHD | 1 | BPOL | 28.9578 |
QED | 0.168 |
Synth | 4.112 |
Natural Product Likeliness | 0.942 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.004 |
HIA | 0.977 |
CACO-2 | -5.901 |
MDCK | 0.0000526 |
BBB | 0.209 |
PPB | 0.790956 |
VDSS | 0.677 |
FU | 0.339648 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.027 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.886 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.13 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.01 |
CL | 0.644 |
T12 | 0.49 |
hERG | 0.004 |
Ames | 0.035 |
ROA | 0.345 |
SkinSen | 0.064 |
Carcinogencity | 0.037 |
EI | 0.007 |
Respiratory | 0.169 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.785455 |