Chemoinformaics analysis of Moracin H
Molecular Weight | 338.359 | nRot | 2 |
Heavy Atom Molecular Weight | 320.215 | nRig | 22 |
Exact Molecular Weight | 338.115 | nRing | 4 |
Solubility: LogS | -3.804 | nHRing | 2 |
Solubility: LogP | 4.791 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | 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 | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 15 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 49.4123 |
nHD | 2 | BPOL | 23.2657 |
QED | 0.678 |
Synth | 3.055 |
Natural Product Likeliness | 1.568 |
NR-PPAR-gamma | 0.726 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.017 |
Pgp-sub | 0.723 |
HIA | 0.018 |
CACO-2 | -4.851 |
MDCK | 0.0000143 |
BBB | 0.008 |
PPB | 0.958657 |
VDSS | 1.069 |
FU | 0.0508524 |
CYP1A2-inh | 0.966 |
CYP1A2-sub | 0.752 |
CYP2c19-inh | 0.872 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.786 |
CYP2c9-sub | 0.897 |
CYP2d6-inh | 0.792 |
CYP2d6-sub | 0.887 |
CYP3a4-inh | 0.814 |
CYP3a4-sub | 0.105 |
CL | 11.453 |
T12 | 0.724 |
hERG | 0.02 |
Ames | 0.046 |
ROA | 0.205 |
SkinSen | 0.809 |
Carcinogencity | 0.361 |
EI | 0.11 |
Respiratory | 0.914 |
NR-Aromatase | 0.883 |
Antiviral | Yes |
Prediction | 0.823293 |