Chemoinformaics analysis of Cyclamiretin D
Molecular Weight | 472.71 | nRot | 2 |
Heavy Atom Molecular Weight | 424.326 | nRig | 27 |
Exact Molecular Weight | 472.355 | nRing | 5 |
Solubility: LogS | -4.423 | nHRing | 0 |
Solubility: LogP | 4.117 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 85.3141 |
nHD | 3 | BPOL | 49.0219 |
QED | 0.377 |
Synth | 5.193 |
Natural Product Likeliness | 3.46 |
NR-PPAR-gamma | 0.852 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.049 |
Pgp-sub | 0.004 |
HIA | 0.006 |
CACO-2 | -5.24 |
MDCK | 0.00000736 |
BBB | 0.937 |
PPB | 0.712094 |
VDSS | 1.05 |
FU | 0.199075 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.14 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.714 |
CYP2c9-inh | 0.054 |
CYP2c9-sub | 0.05 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.023 |
CYP3a4-inh | 0.914 |
CYP3a4-sub | 0.518 |
CL | 4.944 |
T12 | 0.161 |
hERG | 0.017 |
Ames | 0.007 |
ROA | 0.908 |
SkinSen | 0.9 |
Carcinogencity | 0.214 |
EI | 0.198 |
Respiratory | 0.987 |
NR-Aromatase | 0.873 |
Antiviral | No |
Prediction | 0.584812 |