Chemoinformaics analysis of p-Coumaroyl-d-serine
Molecular Weight | 251.238 | nRot | 5 |
Heavy Atom Molecular Weight | 238.134 | nRig | 9 |
Exact Molecular Weight | 251.079 | nRing | 1 |
Solubility: LogS | -1.46 | nHRing | 0 |
Solubility: LogP | -0.201 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | 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 | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 33.8183 |
nHD | 4 | BPOL | 15.3477 |
QED | 0.491 |
Synth | 2.777 |
Natural Product Likeliness | 0.452 |
NR-PPAR-gamma | 0.706 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.036 |
HIA | 0.097 |
CACO-2 | -5.702 |
MDCK | 0.0000137 |
BBB | 0.263 |
PPB | 0.510528 |
VDSS | 0.361 |
FU | 0.646919 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.046 |
CYP2c19-inh | 0.049 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.931 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.14 |
CYP3a4-inh | 0.04 |
CYP3a4-sub | 0.032 |
CL | 3.373 |
T12 | 0.904 |
hERG | 0.016 |
Ames | 0.01 |
ROA | 0.013 |
SkinSen | 0.804 |
Carcinogencity | 0.019 |
EI | 0.089 |
Respiratory | 0.098 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.653997 |