Chemoinformaics analysis of Gummosin
Molecular Weight | 382.5 | nRot | 3 |
Heavy Atom Molecular Weight | 352.26 | nRig | 24 |
Exact Molecular Weight | 382.214 | nRing | 4 |
Solubility: LogS | -4.671 | nHRing | 1 |
Solubility: LogP | 4.591 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 63.2918 |
nHD | 1 | BPOL | 34.4362 |
QED | 0.603 |
Synth | 3.874 |
Natural Product Likeliness | 2.143 |
NR-PPAR-gamma | 0.206 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0.812 |
HIA | 0.003 |
CACO-2 | -4.741 |
MDCK | 0.000018 |
BBB | 0.336 |
PPB | 0.920156 |
VDSS | 0.798 |
FU | 0.0999197 |
CYP1A2-inh | 0.316 |
CYP1A2-sub | 0.328 |
CYP2c19-inh | 0.254 |
CYP2c19-sub | 0.251 |
CYP2c9-inh | 0.507 |
CYP2c9-sub | 0.682 |
CYP2d6-inh | 0.345 |
CYP2d6-sub | 0.892 |
CYP3a4-inh | 0.323 |
CYP3a4-sub | 0.304 |
CL | 10.807 |
T12 | 0.072 |
hERG | 0.365 |
Ames | 0.013 |
ROA | 0.848 |
SkinSen | 0.208 |
Carcinogencity | 0.739 |
EI | 0.152 |
Respiratory | 0.958 |
NR-Aromatase | 0.258 |
Antiviral | Yes |
Prediction | 0.693966 |