Chemoinformaics analysis of Swietenocoumarin F
Molecular Weight | 652.69 | nRot | 13 |
Heavy Atom Molecular Weight | 608.338 | nRig | 33 |
Exact Molecular Weight | 652.273 | nRing | 2 |
Solubility: LogS | -3.652 | nHRing | 2 |
Solubility: LogP | 2.729 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 90 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 32 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 94.0069 |
nHD | 8 | BPOL | 52.8211 |
QED | 0.108 |
Synth | 5.952 |
Natural Product Likeliness | 2.564 |
NR-PPAR-gamma | 0.023 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.97 |
Pgp-sub | 0.007 |
HIA | 0.971 |
CACO-2 | -5.232 |
MDCK | 0.000141473 |
BBB | 0.098 |
PPB | 0.846332 |
VDSS | 0.521 |
FU | 0.0665986 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.069 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.132 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.077 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.086 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.054 |
CL | 0.793 |
T12 | 0.053 |
hERG | 0.047 |
Ames | 0.05 |
ROA | 0.422 |
SkinSen | 0.012 |
Carcinogencity | 0.004 |
EI | 0.003 |
Respiratory | 0.073 |
NR-Aromatase | 0.585 |
Antiviral | Yes |
Prediction | 0.774469 |