Chemoinformaics analysis of 6-[10-[6-[10-(5-HYDROXY-6-METHYLPIPERIDIN-2-YL)DECYL]-1,2,3,5,8,8A-HEXAHYDROINDOLIZIN-8-YL]DECYL]-2-METHYLPIPERIDIN-3-OL
Molecular Weight | 630.059 | nRot | 22 |
Heavy Atom Molecular Weight | 554.459 | nRig | 22 |
Exact Molecular Weight | 629.586 | nRing | 4 |
Solubility: LogS | -2.708 | nHRing | 4 |
Solubility: LogP | 7.063 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 3 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 120 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 75 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 40 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 121.713 |
nHD | 4 | BPOL | 78.0905 |
QED | 0.071 |
Synth | 4.966 |
Natural Product Likeliness | 1.301 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.84 |
HIA | 0.771 |
CACO-2 | -5.354 |
MDCK | 0.00000767 |
BBB | 0.001 |
PPB | 0.948385 |
VDSS | 0.766 |
FU | 0.0386527 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.42 |
CYP2c19-inh | 0.074 |
CYP2c19-sub | 0.079 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.033 |
CYP2d6-inh | 0.996 |
CYP2d6-sub | 0.922 |
CYP3a4-inh | 0.141 |
CYP3a4-sub | 0.222 |
CL | 3.41 |
T12 | 0.01 |
hERG | 0.841 |
Ames | 0.031 |
ROA | 0.235 |
SkinSen | 0.925 |
Carcinogencity | 0.023 |
EI | 0.004 |
Respiratory | 0.747 |
NR-Aromatase | 0.947 |
Antiviral | No |
Prediction | 0.569719 |