Chemoinformaics analysis of Patriscabratine
Molecular Weight | 444.531 | nRot | 10 |
Heavy Atom Molecular Weight | 416.307 | nRig | 21 |
Exact Molecular Weight | 444.205 | nRing | 3 |
Solubility: LogS | -4.192 | nHRing | 0 |
Solubility: LogP | 3.169 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 3 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 18 |
No. of Oxygen atom | 4 | No. of Arom Bond | 18 |
nHA | 4 | APOL | 69.1682 |
nHD | 2 | BPOL | 33.5698 |
QED | 0.47 |
Synth | 2.736 |
Natural Product Likeliness | -0.09 |
NR-PPAR-gamma | 0.344 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.762 |
Pgp-sub | 0.005 |
HIA | 0.124 |
CACO-2 | -4.985 |
MDCK | 0.000182209 |
BBB | 0.154 |
PPB | 0.955521 |
VDSS | 0.537 |
FU | 0.0617357 |
CYP1A2-inh | 0.271 |
CYP1A2-sub | 0.068 |
CYP2c19-inh | 0.761 |
CYP2c19-sub | 0.08 |
CYP2c9-inh | 0.915 |
CYP2c9-sub | 0.178 |
CYP2d6-inh | 0.149 |
CYP2d6-sub | 0.238 |
CYP3a4-inh | 0.908 |
CYP3a4-sub | 0.578 |
CL | 2.202 |
T12 | 0.608 |
hERG | 0.421 |
Ames | 0.473 |
ROA | 0.007 |
SkinSen | 0.296 |
Carcinogencity | 0.372 |
EI | 0.008 |
Respiratory | 0.014 |
NR-Aromatase | 0.015 |
Antiviral | Yes |
Prediction | 0.690926 |