Chemoinformaics analysis of goniothalamin
Molecular Weight | 200.237 | nRot | 2 |
Heavy Atom Molecular Weight | 188.141 | nRig | 14 |
Exact Molecular Weight | 200.084 | nRing | 2 |
Solubility: LogS | -3.247 | nHRing | 1 |
Solubility: LogP | 2.652 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 31.3155 |
nHD | 0 | BPOL | 14.6425 |
QED | 0.686 |
Synth | 2.968 |
Natural Product Likeliness | 2.291 |
NR-PPAR-gamma | 0.675 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.002 |
HIA | 0.009 |
CACO-2 | -4.574 |
MDCK | 0.0000182 |
BBB | 0.827 |
PPB | 0.950944 |
VDSS | 0.779 |
FU | 0.0422522 |
CYP1A2-inh | 0.977 |
CYP1A2-sub | 0.121 |
CYP2c19-inh | 0.911 |
CYP2c19-sub | 0.228 |
CYP2c9-inh | 0.58 |
CYP2c9-sub | 0.929 |
CYP2d6-inh | 0.167 |
CYP2d6-sub | 0.713 |
CYP3a4-inh | 0.545 |
CYP3a4-sub | 0.239 |
CL | 4.198 |
T12 | 0.769 |
hERG | 0.049 |
Ames | 0.682 |
ROA | 0.034 |
SkinSen | 0.958 |
Carcinogencity | 0.284 |
EI | 0.973 |
Respiratory | 0.907 |
NR-Aromatase | 0.46 |
Antiviral | No |
Prediction | 0.575837 |