Chemoinformaics analysis of Cyclomammeisin
Molecular Weight | 422.477 | nRot | 5 |
Heavy Atom Molecular Weight | 396.269 | nRig | 23 |
Exact Molecular Weight | 422.173 | nRing | 4 |
Solubility: LogS | -3.984 | nHRing | 2 |
Solubility: LogP | 5.146 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 63.8986 |
nHD | 2 | BPOL | 31.2914 |
QED | 0.465 |
Synth | 3.464 |
Natural Product Likeliness | 1.769 |
NR-PPAR-gamma | 0.87 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.98 |
Pgp-sub | 0 |
HIA | 0.012 |
CACO-2 | -4.748 |
MDCK | 0.0000166 |
BBB | 0.032 |
PPB | 0.97782 |
VDSS | 0.597 |
FU | 0.0136141 |
CYP1A2-inh | 0.183 |
CYP1A2-sub | 0.282 |
CYP2c19-inh | 0.536 |
CYP2c19-sub | 0.134 |
CYP2c9-inh | 0.731 |
CYP2c9-sub | 0.881 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.203 |
CYP3a4-inh | 0.127 |
CYP3a4-sub | 0.18 |
CL | 4.252 |
T12 | 0.22 |
hERG | 0.011 |
Ames | 0.143 |
ROA | 0.718 |
SkinSen | 0.243 |
Carcinogencity | 0.539 |
EI | 0.018 |
Respiratory | 0.067 |
NR-Aromatase | 0.739 |
Antiviral | Yes |
Prediction | 0.682608 |