Chemoinformaics analysis of (+)-OXYPEUCEDANIN
Molecular Weight | 286.283 | nRot | 3 |
Heavy Atom Molecular Weight | 272.171 | nRig | 19 |
Exact Molecular Weight | 286.084 | nRing | 4 |
Solubility: LogS | -3.983 | nHRing | 3 |
Solubility: LogP | 3.157 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 5 | No. of Arom Bond | 15 |
nHA | 5 | APOL | 40.0651 |
nHD | 0 | BPOL | 21.8569 |
QED | 0.547 |
Synth | 3.265 |
Natural Product Likeliness | 1.82 |
NR-PPAR-gamma | 0.04 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.067 |
Pgp-sub | 0.15 |
HIA | 0.005 |
CACO-2 | -4.775 |
MDCK | 0.0000257 |
BBB | 0.016 |
PPB | 0.878138 |
VDSS | 0.941 |
FU | 0.103736 |
CYP1A2-inh | 0.976 |
CYP1A2-sub | 0.795 |
CYP2c19-inh | 0.463 |
CYP2c19-sub | 0.251 |
CYP2c9-inh | 0.416 |
CYP2c9-sub | 0.616 |
CYP2d6-inh | 0.664 |
CYP2d6-sub | 0.821 |
CYP3a4-inh | 0.303 |
CYP3a4-sub | 0.459 |
CL | 10.73 |
T12 | 0.191 |
hERG | 0.189 |
Ames | 0.065 |
ROA | 0.36 |
SkinSen | 0.253 |
Carcinogencity | 0.778 |
EI | 0.599 |
Respiratory | 0.583 |
NR-Aromatase | 0.29 |
Antiviral | Yes |
Prediction | 0.800084 |