Chemoinformaics analysis of Prunetrin
Molecular Weight | 446.408 | nRot | 5 |
Heavy Atom Molecular Weight | 424.232 | nRig | 24 |
Exact Molecular Weight | 446.121 | nRing | 4 |
Solubility: LogS | -4.053 | nHRing | 2 |
Solubility: LogP | 1.243 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 10 | No. of Arom Bond | 17 |
nHA | 10 | APOL | 59.4294 |
nHD | 5 | BPOL | 29.8826 |
QED | 0.37 |
Synth | 3.761 |
Natural Product Likeliness | 1.684 |
NR-PPAR-gamma | 0.402 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.015 |
Pgp-sub | 0.359 |
HIA | 0.308 |
CACO-2 | -6.05 |
MDCK | 0.0000162 |
BBB | 0.072 |
PPB | 0.885279 |
VDSS | 0.764 |
FU | 0.0926093 |
CYP1A2-inh | 0.291 |
CYP1A2-sub | 0.101 |
CYP2c19-inh | 0.075 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.098 |
CYP2c9-sub | 0.681 |
CYP2d6-inh | 0.702 |
CYP2d6-sub | 0.644 |
CYP3a4-inh | 0.126 |
CYP3a4-sub | 0.051 |
CL | 3.24 |
T12 | 0.471 |
hERG | 0.199 |
Ames | 0.623 |
ROA | 0.045 |
SkinSen | 0.544 |
Carcinogencity | 0.282 |
EI | 0.115 |
Respiratory | 0.032 |
NR-Aromatase | 0.454 |
Antiviral | Yes |
Prediction | 0.928369 |