Chemoinformaics analysis of Heliosin
Molecular Weight | 626.52 | nRot | 13 |
Heavy Atom Molecular Weight | 596.28 | nRig | 10 |
Exact Molecular Weight | 626.148 | nRing | 3 |
Solubility: LogS | -2.407 | nHRing | 1 |
Solubility: LogP | 2.691 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 2 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 17 | No. of Arom Bond | 17 |
nHA | 17 | APOL | 78.7278 |
nHD | 13 | BPOL | 36.1722 |
QED | 0.565 |
Synth | 1.747 |
Natural Product Likeliness | -0.326 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.107 |
HIA | 0.004 |
CACO-2 | -4.406 |
MDCK | 0.0000161 |
BBB | 0.712 |
PPB | 0.87694 |
VDSS | 1.552 |
FU | 0.138087 |
CYP1A2-inh | 0.983 |
CYP1A2-sub | 0.919 |
CYP2c19-inh | 0.899 |
CYP2c19-sub | 0.618 |
CYP2c9-inh | 0.218 |
CYP2c9-sub | 0.917 |
CYP2d6-inh | 0.765 |
CYP2d6-sub | 0.893 |
CYP3a4-inh | 0.35 |
CYP3a4-sub | 0.254 |
CL | 10.096 |
T12 | 0.81 |
hERG | 0.024 |
Ames | 0.243 |
ROA | 0.729 |
SkinSen | 0.594 |
Carcinogencity | 0.151 |
EI | 0.994 |
Respiratory | 0.851 |
NR-Aromatase | 0.662 |
Antiviral | Yes |
Prediction | 0.517434 |