Chemoinformaics analysis of GANCAONIN-R
Molecular Weight | 382.5 | nRot | 7 |
Heavy Atom Molecular Weight | 352.26 | nRig | 14 |
Exact Molecular Weight | 382.214 | nRing | 2 |
Solubility: LogS | -2.532 | nHRing | 0 |
Solubility: LogP | 6.499 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 63.2918 |
nHD | 4 | BPOL | 30.0962 |
QED | 0.386 |
Synth | 2.928 |
Natural Product Likeliness | 1.297 |
NR-PPAR-gamma | 0.877 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.468 |
Pgp-sub | 0.014 |
HIA | 0.008 |
CACO-2 | -5.148 |
MDCK | 0.0000181 |
BBB | 0.024 |
PPB | 0.987907 |
VDSS | 4.203 |
FU | 0.0176602 |
CYP1A2-inh | 0.899 |
CYP1A2-sub | 0.216 |
CYP2c19-inh | 0.895 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.632 |
CYP2c9-sub | 0.949 |
CYP2d6-inh | 0.95 |
CYP2d6-sub | 0.853 |
CYP3a4-inh | 0.169 |
CYP3a4-sub | 0.155 |
CL | 19.366 |
T12 | 0.836 |
hERG | 0.054 |
Ames | 0.214 |
ROA | 0.148 |
SkinSen | 0.954 |
Carcinogencity | 0.049 |
EI | 0.905 |
Respiratory | 0.361 |
NR-Aromatase | 0.779 |
Antiviral | No |
Prediction | 0.740107 |