Chemoinformaics analysis of Nyctanthic acid
Molecular Weight | 440.712 | nRot | 4 |
Heavy Atom Molecular Weight | 392.328 | nRig | 23 |
Exact Molecular Weight | 440.365 | nRing | 4 |
Solubility: LogS | -6.629 | nHRing | 0 |
Solubility: LogP | 7.466 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 83.7101 |
nHD | 1 | BPOL | 49.0219 |
QED | 0.445 |
Synth | 4.67 |
Natural Product Likeliness | 3.171 |
NR-PPAR-gamma | 0.963 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0 |
HIA | 0.034 |
CACO-2 | -5.282 |
MDCK | 0.00000994 |
BBB | 0.306 |
PPB | 0.995862 |
VDSS | 1.054 |
FU | 0.0265414 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.525 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.948 |
CYP2c9-inh | 0.125 |
CYP2c9-sub | 0.868 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.861 |
CYP3a4-inh | 0.159 |
CYP3a4-sub | 0.216 |
CL | 9.268 |
T12 | 0.033 |
hERG | 0.004 |
Ames | 0.022 |
ROA | 0.088 |
SkinSen | 0.021 |
Carcinogencity | 0.068 |
EI | 0.045 |
Respiratory | 0.951 |
NR-Aromatase | 0.714 |
Antiviral | No |
Prediction | 0.660099 |