Chemoinformaics analysis of gnidilatimonoein
Molecular Weight | 662.82 | nRot | 12 |
Heavy Atom Molecular Weight | 612.42 | nRig | 34 |
Exact Molecular Weight | 662.345 | nRing | 7 |
Solubility: LogS | -4.743 | nHRing | 3 |
Solubility: LogP | 6.625 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 3 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 39 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 105.688 |
nHD | 3 | BPOL | 59.7084 |
QED | 0.092 |
Synth | 6.768 |
Natural Product Likeliness | 2.911 |
NR-PPAR-gamma | 0.324 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.04 |
HIA | 0.779 |
CACO-2 | -4.922 |
MDCK | 0.0000221 |
BBB | 0.647 |
PPB | 0.975844 |
VDSS | 2.346 |
FU | 0.0149664 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.914 |
CYP2c19-inh | 0.106 |
CYP2c19-sub | 0.74 |
CYP2c9-inh | 0.842 |
CYP2c9-sub | 0.068 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.184 |
CYP3a4-inh | 0.656 |
CYP3a4-sub | 0.495 |
CL | 9.364 |
T12 | 0.01 |
hERG | 0.39 |
Ames | 0.542 |
ROA | 0.959 |
SkinSen | 0.076 |
Carcinogencity | 0.666 |
EI | 0.004 |
Respiratory | 0.985 |
NR-Aromatase | 0.964 |
Antiviral | Yes |
Prediction | 0.886879 |