Chemoinformaics analysis of PATULETIN
Molecular Weight | 332.264 | nRot | 2 |
Heavy Atom Molecular Weight | 320.168 | nRig | 18 |
Exact Molecular Weight | 332.053 | nRing | 3 |
Solubility: LogS | -3.652 | nHRing | 1 |
Solubility: LogP | 2.044 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | 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 | 16 |
No. of Oxygen atom | 8 | No. of Arom Bond | 17 |
nHA | 8 | APOL | 41.1375 |
nHD | 5 | BPOL | 16.3785 |
QED | 0.449 |
Synth | 2.67 |
Natural Product Likeliness | 1.683 |
NR-PPAR-gamma | 0.96 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.154 |
Pgp-sub | 0.005 |
HIA | 0.043 |
CACO-2 | -5.239 |
MDCK | 0.00000905 |
BBB | 0.002 |
PPB | 0.948398 |
VDSS | 0.583 |
FU | 0.126272 |
CYP1A2-inh | 0.903 |
CYP1A2-sub | 0.512 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.618 |
CYP2c9-sub | 0.437 |
CYP2d6-inh | 0.163 |
CYP2d6-sub | 0.181 |
CYP3a4-inh | 0.193 |
CYP3a4-sub | 0.047 |
CL | 6.381 |
T12 | 0.923 |
hERG | 0.137 |
Ames | 0.649 |
ROA | 0.056 |
SkinSen | 0.91 |
Carcinogencity | 0.043 |
EI | 0.927 |
Respiratory | 0.069 |
NR-Aromatase | 0.891 |
Antiviral | Yes |
Prediction | 0.862991 |