Chemoinformaics analysis of Protogracillin
Molecular Weight | 1065.21 | nRot | 15 |
Heavy Atom Molecular Weight | 980.538 | nRig | 48 |
Exact Molecular Weight | 1064.54 | nRing | 9 |
Solubility: LogS | -1.116 | nHRing | 5 |
Solubility: LogP | -1.17 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 158 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 74 | No. of Aromatic Carbocycles | 0 |
nHetero | 23 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 84 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 51 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 23 | No. of Arom Bond | 0 |
nHA | 23 | APOL | 159.627 |
nHD | 14 | BPOL | 99.8934 |
QED | 0.073 |
Synth | 6.802 |
Natural Product Likeliness | 1.999 |
NR-PPAR-gamma | 0.176 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.141 |
Pgp-sub | 0.098 |
HIA | 1 |
CACO-2 | -6.272 |
MDCK | 0.000698363 |
BBB | 0.136 |
PPB | 0.402315 |
VDSS | -0.284 |
FU | 0.107746 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.036 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.045 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.074 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.005 |
CL | 0.338 |
T12 | 0.038 |
hERG | 0.012 |
Ames | 0.063 |
ROA | 0.968 |
SkinSen | 0 |
Carcinogencity | 0.031 |
EI | 0.001 |
Respiratory | 0.005 |
NR-Aromatase | 0.704 |
Antiviral | Yes |
Prediction | 0.848201 |