Chemoinformaics analysis of Microdontin A
Molecular Weight | 564.543 | nRot | 6 |
Heavy Atom Molecular Weight | 536.319 | nRig | 30 |
Exact Molecular Weight | 564.163 | nRing | 5 |
Solubility: LogS | -4.151 | nHRing | 1 |
Solubility: LogP | 3.496 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 3 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 11 | No. of Arom Bond | 18 |
nHA | 11 | APOL | 77.5922 |
nHD | 7 | BPOL | 33.2978 |
QED | 0.097 |
Synth | 4.283 |
Natural Product Likeliness | 1.559 |
NR-PPAR-gamma | 0.925 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.009 |
Pgp-sub | 0.921 |
HIA | 0.974 |
CACO-2 | -6.321 |
MDCK | 0.00000485 |
BBB | 0.012 |
PPB | 0.98783 |
VDSS | 0.458 |
FU | 0.046639 |
CYP1A2-inh | 0.626 |
CYP1A2-sub | 0.026 |
CYP2c19-inh | 0.126 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.774 |
CYP2c9-sub | 0.793 |
CYP2d6-inh | 0.656 |
CYP2d6-sub | 0.186 |
CYP3a4-inh | 0.112 |
CYP3a4-sub | 0.028 |
CL | 4.728 |
T12 | 0.796 |
hERG | 0.075 |
Ames | 0.797 |
ROA | 0.056 |
SkinSen | 0.961 |
Carcinogencity | 0.228 |
EI | 0.278 |
Respiratory | 0.026 |
NR-Aromatase | 0.817 |
Antiviral | Yes |
Prediction | 0.751663 |