Chemoinformaics analysis of OXYPEUCEDANIN HYDRATE
Molecular Weight | 304.298 | nRot | 4 |
Heavy Atom Molecular Weight | 288.17 | nRig | 16 |
Exact Molecular Weight | 304.095 | nRing | 3 |
Solubility: LogS | -2.942 | nHRing | 2 |
Solubility: LogP | 1.921 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 6 | No. of Arom Bond | 15 |
nHA | 6 | APOL | 42.2007 |
nHD | 2 | BPOL | 22.1273 |
QED | 0.717 |
Synth | 3.234 |
Natural Product Likeliness | 1.558 |
NR-PPAR-gamma | 0.11 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.738 |
HIA | 0.032 |
CACO-2 | -4.914 |
MDCK | 0.0000223 |
BBB | 0.054 |
PPB | 0.845492 |
VDSS | 0.664 |
FU | 0.154319 |
CYP1A2-inh | 0.921 |
CYP1A2-sub | 0.573 |
CYP2c19-inh | 0.081 |
CYP2c19-sub | 0.141 |
CYP2c9-inh | 0.14 |
CYP2c9-sub | 0.702 |
CYP2d6-inh | 0.278 |
CYP2d6-sub | 0.621 |
CYP3a4-inh | 0.058 |
CYP3a4-sub | 0.327 |
CL | 11.209 |
T12 | 0.388 |
hERG | 0.089 |
Ames | 0.024 |
ROA | 0.116 |
SkinSen | 0.134 |
Carcinogencity | 0.805 |
EI | 0.039 |
Respiratory | 0.041 |
NR-Aromatase | 0.127 |
Antiviral | Yes |
Prediction | 0.798501 |