Chemoinformaics analysis of (2S,3S,6R)-6-(11-HYDROXYDODECYL)-2-METHYLPIPERIDIN-3-OL
Molecular Weight | 299.499 | nRot | 11 |
Heavy Atom Molecular Weight | 262.203 | nRig | 6 |
Exact Molecular Weight | 299.282 | nRing | 1 |
Solubility: LogS | -2.679 | nHRing | 1 |
Solubility: LogP | 3.525 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 37 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 57.4353 |
nHD | 3 | BPOL | 37.6887 |
QED | 0.509 |
Synth | 3.653 |
Natural Product Likeliness | 2.17 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.734 |
HIA | 0.226 |
CACO-2 | -4.883 |
MDCK | 0.0000327 |
BBB | 0.079 |
PPB | 0.743436 |
VDSS | 1.226 |
FU | 0.200789 |
CYP1A2-inh | 0.194 |
CYP1A2-sub | 0.795 |
CYP2c19-inh | 0.232 |
CYP2c19-sub | 0.139 |
CYP2c9-inh | 0.058 |
CYP2c9-sub | 0.542 |
CYP2d6-inh | 0.8 |
CYP2d6-sub | 0.859 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.132 |
CL | 6.348 |
T12 | 0.233 |
hERG | 0.088 |
Ames | 0.014 |
ROA | 0.054 |
SkinSen | 0.873 |
Carcinogencity | 0.039 |
EI | 0.015 |
Respiratory | 0.927 |
NR-Aromatase | 0.015 |
Antiviral | Yes |
Prediction | 0.583049 |