Chemoinformaics analysis of Cyclomammein
Molecular Weight | 388.46 | nRot | 6 |
Heavy Atom Molecular Weight | 360.236 | nRig | 17 |
Exact Molecular Weight | 388.189 | nRing | 3 |
Solubility: LogS | -3.668 | nHRing | 2 |
Solubility: LogP | 4.92 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 6 | No. of Arom Bond | 11 |
nHA | 6 | APOL | 60.2222 |
nHD | 2 | BPOL | 33.2978 |
QED | 0.578 |
Synth | 3.671 |
Natural Product Likeliness | 2.007 |
NR-PPAR-gamma | 0.706 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.395 |
Pgp-sub | 0.001 |
HIA | 0.016 |
CACO-2 | -4.666 |
MDCK | 0.0000151 |
BBB | 0.045 |
PPB | 0.961024 |
VDSS | 0.792 |
FU | 0.0297463 |
CYP1A2-inh | 0.17 |
CYP1A2-sub | 0.516 |
CYP2c19-inh | 0.445 |
CYP2c19-sub | 0.385 |
CYP2c9-inh | 0.668 |
CYP2c9-sub | 0.93 |
CYP2d6-inh | 0.25 |
CYP2d6-sub | 0.256 |
CYP3a4-inh | 0.155 |
CYP3a4-sub | 0.14 |
CL | 7.672 |
T12 | 0.357 |
hERG | 0.006 |
Ames | 0.134 |
ROA | 0.834 |
SkinSen | 0.32 |
Carcinogencity | 0.595 |
EI | 0.02 |
Respiratory | 0.121 |
NR-Aromatase | 0.865 |
Antiviral | Yes |
Prediction | 0.68214 |