Chemoinformaics analysis of Mycorrhizin a
Molecular Weight | 282.723 | nRot | 1 |
Heavy Atom Molecular Weight | 267.603 | nRig | 15 |
Exact Molecular Weight | 282.066 | nRing | 3 |
Solubility: LogS | -4.067 | nHRing | 1 |
Solubility: LogP | 1.941 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 38.7699 |
nHD | 1 | BPOL | 19.0301 |
QED | 0.795 |
Synth | 5.406 |
Natural Product Likeliness | 2.103 |
NR-PPAR-gamma | 0.032 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.033 |
Pgp-sub | 0.001 |
HIA | 0.016 |
CACO-2 | -4.652 |
MDCK | 0.0000193 |
BBB | 0.959 |
PPB | 0.822217 |
VDSS | 1.686 |
FU | 0.18361 |
CYP1A2-inh | 0.185 |
CYP1A2-sub | 0.892 |
CYP2c19-inh | 0.088 |
CYP2c19-sub | 0.897 |
CYP2c9-inh | 0.057 |
CYP2c9-sub | 0.018 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.119 |
CYP3a4-inh | 0.043 |
CYP3a4-sub | 0.706 |
CL | 4.285 |
T12 | 0.586 |
hERG | 0.017 |
Ames | 0.976 |
ROA | 0.974 |
SkinSen | 0.897 |
Carcinogencity | 0.929 |
EI | 0.119 |
Respiratory | 0.965 |
NR-Aromatase | 0.933 |
Antiviral | Yes |
Prediction | 0.730435 |