Chemoinformaics analysis of Cycloatalantin
Molecular Weight | 468.502 | nRot | 1 |
Heavy Atom Molecular Weight | 440.278 | nRig | 34 |
Exact Molecular Weight | 468.178 | nRing | 7 |
Solubility: LogS | -4.666 | nHRing | 4 |
Solubility: LogP | 2.189 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 26 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 8 | No. of Arom Bond | 5 |
nHA | 8 | APOL | 68.5062 |
nHD | 1 | BPOL | 37.6378 |
QED | 0.379 |
Synth | 6.036 |
Natural Product Likeliness | 3.192 |
NR-PPAR-gamma | 0.065 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.215 |
Pgp-sub | 0.097 |
HIA | 0.039 |
CACO-2 | -5.429 |
MDCK | 0.0000165 |
BBB | 0.823 |
PPB | 0.768764 |
VDSS | 1.463 |
FU | 0.260304 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.948 |
CYP2c19-inh | 0.046 |
CYP2c19-sub | 0.653 |
CYP2c9-inh | 0.147 |
CYP2c9-sub | 0.02 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.064 |
CYP3a4-inh | 0.659 |
CYP3a4-sub | 0.766 |
CL | 6.959 |
T12 | 0.128 |
hERG | 0.016 |
Ames | 0.507 |
ROA | 0.986 |
SkinSen | 0.041 |
Carcinogencity | 0.971 |
EI | 0.018 |
Respiratory | 0.984 |
NR-Aromatase | 0.805 |
Antiviral | Yes |
Prediction | 0.818149 |