Chemoinformaics analysis of epicatunaregin
Molecular Weight | 292.331 | nRot | 2 |
Heavy Atom Molecular Weight | 272.171 | nRig | 18 |
Exact Molecular Weight | 292.131 | nRing | 4 |
Solubility: LogS | -3.802 | nHRing | 3 |
Solubility: LogP | 2.205 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 16 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 44.0659 |
nHD | 1 | BPOL | 27.0081 |
QED | 0.908 |
Synth | 5.193 |
Natural Product Likeliness | 2.002 |
NR-PPAR-gamma | 0.03 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.654 |
MDCK | 0.0000165 |
BBB | 0.755 |
PPB | 0.687837 |
VDSS | 0.943 |
FU | 0.236586 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.965 |
CYP2c19-inh | 0.159 |
CYP2c19-sub | 0.897 |
CYP2c9-inh | 0.253 |
CYP2c9-sub | 0.092 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.776 |
CYP3a4-inh | 0.652 |
CYP3a4-sub | 0.707 |
CL | 12.38 |
T12 | 0.638 |
hERG | 0.076 |
Ames | 0.056 |
ROA | 0.052 |
SkinSen | 0.313 |
Carcinogencity | 0.713 |
EI | 0.72 |
Respiratory | 0.823 |
NR-Aromatase | 0.654 |
Antiviral | Yes |
Prediction | 0.831288 |