Chemoinformaics analysis of Simarubaceae
Molecular Weight | 496.553 | nRot | 3 |
Heavy Atom Molecular Weight | 460.265 | nRig | 25 |
Exact Molecular Weight | 496.231 | nRing | 5 |
Solubility: LogS | -3.207 | nHRing | 2 |
Solubility: LogP | 1.758 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 25 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 73.7746 |
nHD | 5 | BPOL | 43.0595 |
QED | 0.258 |
Synth | 6.785 |
Natural Product Likeliness | 3.802 |
NR-PPAR-gamma | 0.054 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.604 |
Pgp-sub | 0.999 |
HIA | 0.095 |
CACO-2 | -5.641 |
MDCK | 0.0000937 |
BBB | 0.118 |
PPB | 0.366955 |
VDSS | 0.456 |
FU | 0.375569 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.944 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.381 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.01 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.073 |
CYP3a4-inh | 0.115 |
CYP3a4-sub | 0.2 |
CL | 2.463 |
T12 | 0.536 |
hERG | 0.102 |
Ames | 0.016 |
ROA | 0.28 |
SkinSen | 0.085 |
Carcinogencity | 0.016 |
EI | 0.009 |
Respiratory | 0.934 |
NR-Aromatase | 0.823 |
Antiviral | Yes |
Prediction | 0.776475 |