Chemoinformaics analysis of (2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-HYDROXY-6-METHYLPIPERIDIN-2-YL]DECYL]-2,3-DIHYDRO-1H-INDOLIZIN-4-IUM-6-YL]DECYL]-2-METHYLPIPERIDIN-3-OL
Molecular Weight | 627.035 | nRot | 22 |
Heavy Atom Molecular Weight | 554.459 | nRig | 22 |
Exact Molecular Weight | 626.562 | nRing | 4 |
Solubility: LogS | -4.481 | nHRing | 4 |
Solubility: LogP | 7.996 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 3 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 117 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 72 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 40 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 119.713 |
nHD | 4 | BPOL | 75.0809 |
QED | 0.078 |
Synth | 4.858 |
Natural Product Likeliness | 1.222 |
NR-PPAR-gamma | 0.014 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 1 |
HIA | 0.978 |
CACO-2 | -5.685 |
MDCK | 0.0000128 |
BBB | 0.001 |
PPB | 0.935552 |
VDSS | 0.798 |
FU | 0.0364916 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.476 |
CYP2c19-inh | 0.046 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.029 |
CYP2d6-inh | 0.994 |
CYP2d6-sub | 0.917 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.092 |
CL | 3.345 |
T12 | 0.037 |
hERG | 0.845 |
Ames | 0.017 |
ROA | 0.129 |
SkinSen | 0.963 |
Carcinogencity | 0.011 |
EI | 0.004 |
Respiratory | 0.838 |
NR-Aromatase | 0.983 |
Antiviral | No |
Prediction | 0.529621 |