Chemoinformaics analysis of Cladochromes
Molecular Weight | 686.71 | nRot | 12 |
Heavy Atom Molecular Weight | 648.406 | nRig | 32 |
Exact Molecular Weight | 686.236 | nRing | 6 |
Solubility: LogS | -6.605 | nHRing | 0 |
Solubility: LogP | 2.683 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 88 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 6 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 38 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 12 | No. of Arom Bond | 27 |
nHA | 12 | APOL | 98.4221 |
nHD | 4 | BPOL | 48.5379 |
QED | 0.126 |
Synth | 5.157 |
Natural Product Likeliness | 0.702 |
NR-PPAR-gamma | 0.037 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.808 |
Pgp-sub | 0.999 |
HIA | 0.797 |
CACO-2 | -5.073 |
MDCK | 0.0000107 |
BBB | 0.042 |
PPB | 0.718534 |
VDSS | 1.348 |
FU | 0.344096 |
CYP1A2-inh | 0.048 |
CYP1A2-sub | 0.991 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.911 |
CYP2c9-inh | 0.072 |
CYP2c9-sub | 0.912 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.125 |
CYP3a4-inh | 0.067 |
CYP3a4-sub | 0.16 |
CL | 1.118 |
T12 | 0.055 |
hERG | 0.007 |
Ames | 0.085 |
ROA | 0.117 |
SkinSen | 0.073 |
Carcinogencity | 0.004 |
EI | 0.014 |
Respiratory | 0.02 |
NR-Aromatase | 0.909 |
Antiviral | Yes |
Prediction | 0.963635 |