Chemoinformaics analysis of Swietenocoumarin E
Molecular Weight | 505.52 | nRot | 5 |
Heavy Atom Molecular Weight | 474.272 | nRig | 29 |
Exact Molecular Weight | 505.195 | nRing | 5 |
Solubility: LogS | -1.713 | nHRing | 4 |
Solubility: LogP | -0.513 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 31 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 25 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 71.5406 |
nHD | 5 | BPOL | 40.6214 |
QED | 0.337 |
Synth | 4.829 |
Natural Product Likeliness | 2.426 |
NR-PPAR-gamma | 0.004 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.121 |
HIA | 0.934 |
CACO-2 | -5.818 |
MDCK | 0.0000526 |
BBB | 0.779 |
PPB | 0.7475 |
VDSS | 0.747 |
FU | 0.272805 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.067 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.599 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.768 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.205 |
CYP3a4-inh | 0.051 |
CYP3a4-sub | 0.201 |
CL | 1.468 |
T12 | 0.292 |
hERG | 0.101 |
Ames | 0.608 |
ROA | 0.797 |
SkinSen | 0.024 |
Carcinogencity | 0.946 |
EI | 0.005 |
Respiratory | 0.675 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.844588 |