Chemoinformaics analysis of DEMETHYLMORACIN I
Molecular Weight | 310.349 | nRot | 3 |
Heavy Atom Molecular Weight | 292.205 | nRig | 17 |
Exact Molecular Weight | 310.121 | nRing | 3 |
Solubility: LogS | -3.347 | nHRing | 1 |
Solubility: LogP | 5.091 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 15 |
No. of Oxygen atom | 4 | No. of Arom Bond | 16 |
nHA | 4 | APOL | 46.9403 |
nHD | 3 | BPOL | 19.7937 |
QED | 0.612 |
Synth | 2.748 |
Natural Product Likeliness | 1.826 |
NR-PPAR-gamma | 0.448 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.039 |
Pgp-sub | 0.646 |
HIA | 0.008 |
CACO-2 | -4.967 |
MDCK | 0.0000149 |
BBB | 0.015 |
PPB | 0.990307 |
VDSS | 1.133 |
FU | 0.0206405 |
CYP1A2-inh | 0.984 |
CYP1A2-sub | 0.38 |
CYP2c19-inh | 0.941 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.734 |
CYP2c9-sub | 0.953 |
CYP2d6-inh | 0.947 |
CYP2d6-sub | 0.899 |
CYP3a4-inh | 0.805 |
CYP3a4-sub | 0.121 |
CL | 11.489 |
T12 | 0.695 |
hERG | 0.085 |
Ames | 0.038 |
ROA | 0.116 |
SkinSen | 0.931 |
Carcinogencity | 0.068 |
EI | 0.846 |
Respiratory | 0.583 |
NR-Aromatase | 0.883 |
Antiviral | Yes |
Prediction | 0.773948 |