Chemoinformaics analysis of Fagaridine
Molecular Weight | 334.351 | nRot | 1 |
Heavy Atom Molecular Weight | 318.223 | nRig | 25 |
Exact Molecular Weight | 334.107 | nRing | 5 |
Solubility: LogS | -7.17 | nHRing | 2 |
Solubility: LogP | 4.535 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 18 |
No. of Oxygen atom | 4 | No. of Arom Bond | 21 |
nHA | 4 | APOL | 48.3767 |
nHD | 1 | BPOL | 22.9693 |
QED | 0.428 |
Synth | 2.74 |
Natural Product Likeliness | 1.087 |
NR-PPAR-gamma | 0.908 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 1 |
HIA | 0.007 |
CACO-2 | -4.956 |
MDCK | 0.0000707 |
BBB | 0.432 |
PPB | 0.768232 |
VDSS | 0.838 |
FU | 0.0383175 |
CYP1A2-inh | 0.934 |
CYP1A2-sub | 0.832 |
CYP2c19-inh | 0.428 |
CYP2c19-sub | 0.769 |
CYP2c9-inh | 0.053 |
CYP2c9-sub | 0.685 |
CYP2d6-inh | 0.886 |
CYP2d6-sub | 0.927 |
CYP3a4-inh | 0.278 |
CYP3a4-sub | 0.162 |
CL | 14.474 |
T12 | 0.212 |
hERG | 0.023 |
Ames | 0.917 |
ROA | 0.353 |
SkinSen | 0.881 |
Carcinogencity | 0.957 |
EI | 0.922 |
Respiratory | 0.84 |
NR-Aromatase | 0.84 |
Antiviral | Yes |
Prediction | 0.586089 |