Chemoinformaics analysis of Hymexelsin
Molecular Weight | 486.426 | nRot | 7 |
Heavy Atom Molecular Weight | 460.218 | nRig | 23 |
Exact Molecular Weight | 486.137 | nRing | 4 |
Solubility: LogS | -1.126 | nHRing | 3 |
Solubility: LogP | -1.269 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 13 | No. of Arom Bond | 11 |
nHA | 13 | APOL | 62.8326 |
nHD | 6 | BPOL | 37.3674 |
QED | 0.224 |
Synth | 4.485 |
Natural Product Likeliness | 2.102 |
NR-PPAR-gamma | 0.12 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.984 |
HIA | 0.958 |
CACO-2 | -6.204 |
MDCK | 0.0000894 |
BBB | 0.482 |
PPB | 0.340001 |
VDSS | 0.405 |
FU | 0.408521 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.657 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.115 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.106 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.163 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.028 |
CL | 1.572 |
T12 | 0.452 |
hERG | 0.16 |
Ames | 0.22 |
ROA | 0.064 |
SkinSen | 0.022 |
Carcinogencity | 0.71 |
EI | 0.007 |
Respiratory | 0.004 |
NR-Aromatase | 0.833 |
Antiviral | Yes |
Prediction | 0.660525 |