Chemoinformaics analysis of ISOMARTYNOSIDE
Molecular Weight | 652.646 | nRot | 12 |
Heavy Atom Molecular Weight | 612.326 | nRig | 26 |
Exact Molecular Weight | 652.237 | nRing | 4 |
Solubility: LogS | -2.611 | nHRing | 2 |
Solubility: LogP | 0.462 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 31 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 15 | No. of Arom Bond | 12 |
nHA | 15 | APOL | 90.4717 |
nHD | 7 | BPOL | 53.1483 |
QED | 0.114 |
Synth | 4.659 |
Natural Product Likeliness | 1.636 |
NR-PPAR-gamma | 0.901 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0.986 |
HIA | 0.984 |
CACO-2 | -6.281 |
MDCK | 0.000068 |
BBB | 0.193 |
PPB | 0.963001 |
VDSS | 0.339 |
FU | 0.0693283 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.109 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.579 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.505 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.298 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.069 |
CL | 1.579 |
T12 | 0.514 |
hERG | 0.139 |
Ames | 0.346 |
ROA | 0.037 |
SkinSen | 0.115 |
Carcinogencity | 0.131 |
EI | 0.005 |
Respiratory | 0.032 |
NR-Aromatase | 0.843 |
Antiviral | Yes |
Prediction | 0.903758 |