Chemoinformaics analysis of Swietenocoumarin G
Molecular Weight | 300.31 | nRot | 3 |
Heavy Atom Molecular Weight | 284.182 | nRig | 4 |
Exact Molecular Weight | 300.1 | nRing | 3 |
Solubility: LogS | -4.157 | nHRing | 2 |
Solubility: LogP | 4.621 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 5 | No. of Arom Bond | 15 |
nHA | 5 | APOL | 43.0687 |
nHD | 1 | BPOL | 22.1273 |
QED | 0.314 |
Synth | 3.322 |
Natural Product Likeliness | 2.684 |
NR-PPAR-gamma | 0.099 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.006 |
HIA | 0.004 |
CACO-2 | -4.446 |
MDCK | 0.0000228 |
BBB | 0.696 |
PPB | 0.916135 |
VDSS | 2.967 |
FU | 0.0704029 |
CYP1A2-inh | 0.727 |
CYP1A2-sub | 0.22 |
CYP2c19-inh | 0.251 |
CYP2c19-sub | 0.596 |
CYP2c9-inh | 0.046 |
CYP2c9-sub | 0.907 |
CYP2d6-inh | 0.234 |
CYP2d6-sub | 0.889 |
CYP3a4-inh | 0.235 |
CYP3a4-sub | 0.196 |
CL | 10.275 |
T12 | 0.454 |
hERG | 0.004 |
Ames | 0.767 |
ROA | 0.032 |
SkinSen | 0.975 |
Carcinogencity | 0.927 |
EI | 0.994 |
Respiratory | 0.958 |
NR-Aromatase | 0.039 |
Antiviral | Yes |
Prediction | 0.75059 |