Chemoinformaics analysis of methyl 3-(7-chloro-4-hydroxy-2-oxo-2H-pyrido[1,2-a]pyrimidin-3-yl)-3-cyclohexylpropanoate
Molecular Weight | 364.829 | nRot | 4 |
Heavy Atom Molecular Weight | 343.661 | nRig | 19 |
Exact Molecular Weight | 364.119 | nRing | 3 |
Solubility: LogS | -4.43 | nHRing | 2 |
Solubility: LogP | 3.252 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 6 | APOL | 51.6507 |
nHD | 1 | BPOL | 27.8993 |
QED | 0.842 |
Synth | 3.316 |
Natural Product Likeliness | -0.782 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.027 |
Pgp-sub | 0.006 |
HIA | 0.003 |
CACO-2 | -4.641 |
MDCK | 0.0000246 |
BBB | 0.162 |
PPB | 0.973244 |
VDSS | 0.359 |
FU | 0.0104818 |
CYP1A2-inh | 0.756 |
CYP1A2-sub | 0.817 |
CYP2c19-inh | 0.641 |
CYP2c19-sub | 0.441 |
CYP2c9-inh | 0.903 |
CYP2c9-sub | 0.842 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.099 |
CYP3a4-inh | 0.12 |
CYP3a4-sub | 0.388 |
CL | 3.249 |
T12 | 0.294 |
hERG | 0.036 |
Ames | 0.009 |
ROA | 0.397 |
SkinSen | 0.09 |
Carcinogencity | 0.682 |
EI | 0.014 |
Respiratory | 0.378 |
NR-Aromatase | 0.299 |
Antiviral | Yes |
Prediction | 0.800876 |