Chemoinformaics analysis of HERCYNINE
Molecular Weight | 197.238 | nRot | 4 |
Heavy Atom Molecular Weight | 182.118 | nRig | 6 |
Exact Molecular Weight | 197.116 | nRing | 1 |
Solubility: LogS | -0.207 | nHRing | 1 |
Solubility: LogP | -2.94 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 5 |
No. of Oxygen atom | 2 | No. of Arom Bond | 5 |
nHA | 3 | APOL | 29.9359 |
nHD | 1 | BPOL | 20.7741 |
QED | 0.615 |
Synth | 4.367 |
Natural Product Likeliness | 0.26 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.035 |
HIA | 0.89 |
CACO-2 | -5.598 |
MDCK | 0.00000398 |
BBB | 0.344 |
PPB | 0.105932 |
VDSS | 0.776 |
FU | 0.94263 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.895 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.425 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.062 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.037 |
CL | 2.593 |
T12 | 0.952 |
hERG | 0.006 |
Ames | 0.001 |
ROA | 0.07 |
SkinSen | 0.043 |
Carcinogencity | 0.047 |
EI | 0.182 |
Respiratory | 0.029 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.95385 |