Chemoinformaics analysis of Passibiflorin
Molecular Weight | 433.41 | nRot | 5 |
Heavy Atom Molecular Weight | 406.194 | nRig | 18 |
Exact Molecular Weight | 433.158 | nRing | 3 |
Solubility: LogS | -1.359 | nHRing | 2 |
Solubility: LogP | -1.653 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 18 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 57.9854 |
nHD | 7 | BPOL | 34.6006 |
QED | 0.209 |
Synth | 5.103 |
Natural Product Likeliness | 1.886 |
NR-PPAR-gamma | 0.011 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0.971 |
HIA | 0.943 |
CACO-2 | -6.358 |
MDCK | 0.000154717 |
BBB | 0.223 |
PPB | 0.187977 |
VDSS | 0.382 |
FU | 0.645752 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.9 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.074 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.032 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.041 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.022 |
CL | 1.129 |
T12 | 0.868 |
hERG | 0.043 |
Ames | 0.477 |
ROA | 0.535 |
SkinSen | 0.406 |
Carcinogencity | 0.127 |
EI | 0.02 |
Respiratory | 0.858 |
NR-Aromatase | 0.153 |
Antiviral | Yes |
Prediction | 0.640316 |