Chemoinformaics analysis of GOSSYPOL
Molecular Weight | 518.562 | nRot | 5 |
Heavy Atom Molecular Weight | 488.322 | nRig | 24 |
Exact Molecular Weight | 518.194 | nRing | 4 |
Solubility: LogS | -3.554 | nHRing | 0 |
Solubility: LogP | 6.88 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 4 |
nHetero | 8 | 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 | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 20 |
No. of Oxygen atom | 8 | No. of Arom Bond | 22 |
nHA | 8 | APOL | 76.5198 |
nHD | 6 | BPOL | 31.8322 |
QED | 0.131 |
Synth | 3.636 |
Natural Product Likeliness | 0.771 |
NR-PPAR-gamma | 0.126 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.261 |
Pgp-sub | 0.003 |
HIA | 0.88 |
CACO-2 | -5.783 |
MDCK | 0.00000553 |
BBB | 0.001 |
PPB | 1.00265 |
VDSS | 0.295 |
FU | 0.0188259 |
CYP1A2-inh | 0.36 |
CYP1A2-sub | 0.43 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.682 |
CYP2c9-sub | 0.144 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.131 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.057 |
CL | 0.175 |
T12 | 0.13 |
hERG | 0 |
Ames | 0.19 |
ROA | 0.01 |
SkinSen | 0.92 |
Carcinogencity | 0.031 |
EI | 0.92 |
Respiratory | 0.175 |
NR-Aromatase | 0.909 |
Antiviral | Yes |
Prediction | 0.753881 |