Chemoinformaics analysis of 6-[(1Z)-prop-1-en-1-yl]-2,3,4,5-tetrahydropyridine
Molecular Weight | 123.199 | nRot | 1 |
Heavy Atom Molecular Weight | 110.095 | nRig | 7 |
Exact Molecular Weight | 123.105 | nRing | 1 |
Solubility: LogS | -2.13 | nHRing | 1 |
Solubility: LogP | 2.115 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 23.1283 |
nHD | 0 | BPOL | 14.1817 |
QED | 0.507 |
Synth | 3.375 |
Natural Product Likeliness | 1.081 |
NR-PPAR-gamma | 0.085 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.058 |
HIA | 0.004 |
CACO-2 | -4.652 |
MDCK | 0.000029 |
BBB | 0.993 |
PPB | 0.374438 |
VDSS | 1.155 |
FU | 0.509215 |
CYP1A2-inh | 0.071 |
CYP1A2-sub | 0.37 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.777 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.228 |
CYP2d6-inh | 0.349 |
CYP2d6-sub | 0.916 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.288 |
CL | 9.05 |
T12 | 0.68 |
hERG | 0.022 |
Ames | 0.21 |
ROA | 0.949 |
SkinSen | 0.95 |
Carcinogencity | 0.87 |
EI | 0.983 |
Respiratory | 0.945 |
NR-Aromatase | 0.085 |
Antiviral | No |
Prediction | 0.953834 |