Chemoinformaics analysis of 3-Pgsgd
Molecular Weight | 813.258 | nRot | 24 |
Heavy Atom Molecular Weight | 724.554 | nRig | 28 |
Exact Molecular Weight | 812.653 | nRing | 5 |
Solubility: LogS | -5.056 | nHRing | 1 |
Solubility: LogP | 11.752 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 146 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 58 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 88 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 51 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 149.462 |
nHD | 3 | BPOL | 94.3582 |
QED | 0.051 |
Synth | 5.359 |
Natural Product Likeliness | 2.046 |
NR-PPAR-gamma | 0.025 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.152 |
Pgp-sub | 0 |
HIA | 0.019 |
CACO-2 | -4.975 |
MDCK | 0.0000141 |
BBB | 0.081 |
PPB | 0.99492 |
VDSS | 1.436 |
FU | 0.007657 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.187 |
CYP2c19-inh | 0.046 |
CYP2c19-sub | 0.203 |
CYP2c9-inh | 0.031 |
CYP2c9-sub | 0.869 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.211 |
CYP3a4-inh | 0.227 |
CYP3a4-sub | 0.123 |
CL | 4.517 |
T12 | 0.001 |
hERG | 0.174 |
Ames | 0.069 |
ROA | 0.012 |
SkinSen | 0.171 |
Carcinogencity | 0.032 |
EI | 0.005 |
Respiratory | 0.52 |
NR-Aromatase | 0.368 |
Antiviral | Yes |
Prediction | 0.696412 |