Chemoinformaics analysis of HERACLENIN
Molecular Weight | 286.283 | nRot | 3 |
Heavy Atom Molecular Weight | 272.171 | nRig | 19 |
Exact Molecular Weight | 286.084 | nRing | 4 |
Solubility: LogS | -4.229 | nHRing | 3 |
Solubility: LogP | 2.76 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 5 | No. of Arom Bond | 15 |
nHA | 5 | APOL | 40.0651 |
nHD | 0 | BPOL | 21.8569 |
QED | 0.547 |
Synth | 3.369 |
Natural Product Likeliness | 1.954 |
NR-PPAR-gamma | 0.304 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.064 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.671 |
MDCK | 0.0000263 |
BBB | 0.022 |
PPB | 0.854882 |
VDSS | 0.947 |
FU | 0.0901793 |
CYP1A2-inh | 0.969 |
CYP1A2-sub | 0.693 |
CYP2c19-inh | 0.344 |
CYP2c19-sub | 0.139 |
CYP2c9-inh | 0.591 |
CYP2c9-sub | 0.187 |
CYP2d6-inh | 0.596 |
CYP2d6-sub | 0.641 |
CYP3a4-inh | 0.587 |
CYP3a4-sub | 0.258 |
CL | 12.52 |
T12 | 0.442 |
hERG | 0.032 |
Ames | 0.191 |
ROA | 0.441 |
SkinSen | 0.186 |
Carcinogencity | 0.844 |
EI | 0.084 |
Respiratory | 0.736 |
NR-Aromatase | 0.88 |
Antiviral | Yes |
Prediction | 0.800084 |