Chemoinformaics analysis of 3-propyl-pyridine
Molecular Weight | 110.156 | nRot | 0 |
Heavy Atom Molecular Weight | 100.076 | nRig | 11 |
Exact Molecular Weight | 110.073 | nRing | 1 |
Solubility: LogS | -5.857 | nHRing | 0 |
Solubility: LogP | 6.58 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 19.1599 |
nHD | 0 | BPOL | 10.9001 |
QED | 0.485 |
Synth | 3.837 |
Natural Product Likeliness | 2.642 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.027 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.425 |
MDCK | 0.0000151 |
BBB | 0.103 |
PPB | 0.924151 |
VDSS | 5.106 |
FU | 0.0610425 |
CYP1A2-inh | 0.929 |
CYP1A2-sub | 0.163 |
CYP2c19-inh | 0.689 |
CYP2c19-sub | 0.357 |
CYP2c9-inh | 0.646 |
CYP2c9-sub | 0.911 |
CYP2d6-inh | 0.202 |
CYP2d6-sub | 0.633 |
CYP3a4-inh | 0.372 |
CYP3a4-sub | 0.193 |
CL | 8.869 |
T12 | 0.124 |
hERG | 0.003 |
Ames | 0.007 |
ROA | 0.006 |
SkinSen | 0.953 |
Carcinogencity | 0.936 |
EI | 0.982 |
Respiratory | 0.029 |
NR-Aromatase | 0.036 |
Antiviral | No |
Prediction | 0.949151 |