Chemoinformaics analysis of Falciformin
Molecular Weight | 338.403 | nRot | 4 |
Heavy Atom Molecular Weight | 316.227 | nRig | 19 |
Exact Molecular Weight | 338.152 | nRing | 3 |
Solubility: LogS | -5.009 | nHRing | 1 |
Solubility: LogP | 3.085 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 52.9474 |
nHD | 1 | BPOL | 26.4106 |
QED | 0.835 |
Synth | 3.027 |
Natural Product Likeliness | 0.801 |
NR-PPAR-gamma | 0.666 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.367 |
Pgp-sub | 0.008 |
HIA | 0.004 |
CACO-2 | -4.711 |
MDCK | 0.0000243 |
BBB | 0.201 |
PPB | 0.951611 |
VDSS | 0.467 |
FU | 0.0228519 |
CYP1A2-inh | 0.464 |
CYP1A2-sub | 0.891 |
CYP2c19-inh | 0.968 |
CYP2c19-sub | 0.908 |
CYP2c9-inh | 0.935 |
CYP2c9-sub | 0.883 |
CYP2d6-inh | 0.424 |
CYP2d6-sub | 0.702 |
CYP3a4-inh | 0.765 |
CYP3a4-sub | 0.887 |
CL | 6.285 |
T12 | 0.344 |
hERG | 0.021 |
Ames | 0.047 |
ROA | 0.475 |
SkinSen | 0.283 |
Carcinogencity | 0.468 |
EI | 0.112 |
Respiratory | 0.968 |
NR-Aromatase | 0.54 |
Antiviral | Yes |
Prediction | 0.75318 |