Chemoinformaics analysis of 18-hydroxy-14-O-methylgadesine
Molecular Weight | 437.533 | nRot | 4 |
Heavy Atom Molecular Weight | 402.253 | nRig | 26 |
Exact Molecular Weight | 437.241 | nRing | 9 |
Solubility: LogS | -3.653 | nHRing | 4 |
Solubility: LogP | 1.005 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 9 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 35 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 23 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 68.4618 |
nHD | 4 | BPOL | 42.0302 |
QED | 0.458 |
Synth | 7.688 |
Natural Product Likeliness | 3.789 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.017 |
Pgp-sub | 0.994 |
HIA | 0.892 |
CACO-2 | -5.223 |
MDCK | 0.0000682 |
BBB | 0.059 |
PPB | 0.213107 |
VDSS | 0.606 |
FU | 0.595982 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.91 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.688 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.008 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.16 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.145 |
CL | 2.777 |
T12 | 0.748 |
hERG | 0.083 |
Ames | 0.081 |
ROA | 0.811 |
SkinSen | 0.885 |
Carcinogencity | 0.028 |
EI | 0.017 |
Respiratory | 0.973 |
NR-Aromatase | 0.072 |
Antiviral | Yes |
Prediction | 0.783344 |