Chemoinformaics analysis of Protokosin
Molecular Weight | 682.763 | nRot | 13 |
Heavy Atom Molecular Weight | 636.395 | nRig | 21 |
Exact Molecular Weight | 682.299 | nRing | 3 |
Solubility: LogS | -3.956 | nHRing | 0 |
Solubility: LogP | 6.64 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 95 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 3 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 37 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 12 | No. of Arom Bond | 18 |
nHA | 12 | APOL | 102.086 |
nHD | 6 | BPOL | 53.9595 |
QED | 0.111 |
Synth | 3.588 |
Natural Product Likeliness | 0.886 |
NR-PPAR-gamma | 0.022 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.87 |
Pgp-sub | 0.896 |
HIA | 0.805 |
CACO-2 | -6.07 |
MDCK | 0.0000135 |
BBB | 0 |
PPB | 0.980793 |
VDSS | 0.253 |
FU | 0.0236885 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.976 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.755 |
CYP2c9-inh | 0.288 |
CYP2c9-sub | 0.738 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.186 |
CYP3a4-inh | 0.102 |
CYP3a4-sub | 0.877 |
CL | 2.27 |
T12 | 0.04 |
hERG | 0.01 |
Ames | 0.037 |
ROA | 0.028 |
SkinSen | 0.958 |
Carcinogencity | 0.011 |
EI | 0.893 |
Respiratory | 0.028 |
NR-Aromatase | 0.96 |
Antiviral | Yes |
Prediction | 0.88205 |