Chemoinformaics analysis of Foetidin I
Molecular Weight | 827.935 | nRot | 19 |
Heavy Atom Molecular Weight | 778.543 | nRig | 39 |
Exact Molecular Weight | 827.353 | nRing | 6 |
Solubility: LogS | -4.938 | nHRing | 3 |
Solubility: LogP | 3.774 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 110 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 61 | No. of Aromatic Carbocycles | 3 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 49 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 47 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 28 |
No. of Oxygen atom | 9 | No. of Arom Bond | 29 |
nHA | 12 | APOL | 123.881 |
nHD | 5 | BPOL | 61.5291 |
QED | 0.031 |
Synth | 4.101 |
Natural Product Likeliness | 0.168 |
NR-PPAR-gamma | 0.885 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.941 |
Pgp-sub | 0.999 |
HIA | 0.051 |
CACO-2 | -5.715 |
MDCK | 0.0000132 |
BBB | 0.041 |
PPB | 0.908958 |
VDSS | 1.681 |
FU | 0.0429206 |
CYP1A2-inh | 0.091 |
CYP1A2-sub | 0.072 |
CYP2c19-inh | 0.47 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.835 |
CYP2c9-sub | 0.895 |
CYP2d6-inh | 0.689 |
CYP2d6-sub | 0.503 |
CYP3a4-inh | 0.921 |
CYP3a4-sub | 0.265 |
CL | 3.92 |
T12 | 0.414 |
hERG | 0.83 |
Ames | 0.802 |
ROA | 0.586 |
SkinSen | 0.831 |
Carcinogencity | 0.059 |
EI | 0.004 |
Respiratory | 0.169 |
NR-Aromatase | 0.937 |
Antiviral | Yes |
Prediction | 0.812222 |