Chemoinformaics analysis of Gmelinol
Molecular Weight | 402.443 | nRot | 6 |
Heavy Atom Molecular Weight | 376.235 | nRig | 21 |
Exact Molecular Weight | 402.168 | nRing | 4 |
Solubility: LogS | -3.933 | nHRing | 2 |
Solubility: LogP | 2.261 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 59.6906 |
nHD | 1 | BPOL | 36.4994 |
QED | 0.796 |
Synth | 3.685 |
Natural Product Likeliness | 1.34 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.041 |
HIA | 0.004 |
CACO-2 | -5.011 |
MDCK | 0.0000668 |
BBB | 0.606 |
PPB | 0.816904 |
VDSS | 1.112 |
FU | 0.076335 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.956 |
CYP2c19-inh | 0.068 |
CYP2c19-sub | 0.926 |
CYP2c9-inh | 0.037 |
CYP2c9-sub | 0.686 |
CYP2d6-inh | 0.048 |
CYP2d6-sub | 0.917 |
CYP3a4-inh | 0.51 |
CYP3a4-sub | 0.771 |
CL | 8.319 |
T12 | 0.231 |
hERG | 0.084 |
Ames | 0.53 |
ROA | 0.421 |
SkinSen | 0.504 |
Carcinogencity | 0.087 |
EI | 0.013 |
Respiratory | 0.304 |
NR-Aromatase | 0.694 |
Antiviral | Yes |
Prediction | 0.583206 |