Chemoinformaics analysis of HEXANDRASIDE-D
Molecular Weight | 822.81 | nRot | 11 |
Heavy Atom Molecular Weight | 772.41 | nRig | 37 |
Exact Molecular Weight | 822.295 | nRing | 6 |
Solubility: LogS | -3.878 | nHRing | 4 |
Solubility: LogP | 0.717 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 108 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 58 | No. of Aromatic Carbocycles | 2 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 39 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 19 | No. of Arom Bond | 17 |
nHA | 19 | APOL | 113.708 |
nHD | 10 | BPOL | 64.9164 |
QED | 0.103 |
Synth | 5.544 |
Natural Product Likeliness | 1.85 |
NR-PPAR-gamma | 0.891 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.018 |
Pgp-sub | 0.999 |
HIA | 0.963 |
CACO-2 | -6.23 |
MDCK | 0.000187549 |
BBB | 0.201 |
PPB | 0.627162 |
VDSS | 0.566 |
FU | 0.277586 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.03 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.18 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.295 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.162 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.005 |
CL | 1.443 |
T12 | 0.061 |
hERG | 0.012 |
Ames | 0.653 |
ROA | 0.063 |
SkinSen | 0.007 |
Carcinogencity | 0.181 |
EI | 0.002 |
Respiratory | 0.009 |
NR-Aromatase | 0.958 |
Antiviral | Yes |
Prediction | 0.789585 |