Chemoinformaics analysis of ISOOXYPEUCEDANIN
Molecular Weight | 286.283 | nRot | 4 |
Heavy Atom Molecular Weight | 272.171 | nRig | 17 |
Exact Molecular Weight | 286.084 | nRing | 3 |
Solubility: LogS | -3.534 | nHRing | 2 |
Solubility: LogP | 2.659 | No. of Aliphatic Rings | 0 |
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 | 0 |
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 | 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 | 5 | No. of Arom Bond | 15 |
nHA | 5 | APOL | 40.0651 |
nHD | 0 | BPOL | 20.9889 |
QED | 0.689 |
Synth | 2.645 |
Natural Product Likeliness | 0.872 |
NR-PPAR-gamma | 0.148 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.496 |
HIA | 0.008 |
CACO-2 | -4.785 |
MDCK | 0.0000256 |
BBB | 0.009 |
PPB | 0.928648 |
VDSS | 0.803 |
FU | 0.0920288 |
CYP1A2-inh | 0.985 |
CYP1A2-sub | 0.944 |
CYP2c19-inh | 0.801 |
CYP2c19-sub | 0.13 |
CYP2c9-inh | 0.606 |
CYP2c9-sub | 0.778 |
CYP2d6-inh | 0.272 |
CYP2d6-sub | 0.735 |
CYP3a4-inh | 0.426 |
CYP3a4-sub | 0.315 |
CL | 12.203 |
T12 | 0.756 |
hERG | 0.152 |
Ames | 0.036 |
ROA | 0.384 |
SkinSen | 0.09 |
Carcinogencity | 0.798 |
EI | 0.206 |
Respiratory | 0.221 |
NR-Aromatase | 0.051 |
Antiviral | Yes |
Prediction | 0.800447 |