Chemoinformaics analysis of Simalin B
Molecular Weight | 624.589 | nRot | 10 |
Heavy Atom Molecular Weight | 584.269 | nRig | 24 |
Exact Molecular Weight | 624.227 | nRing | 4 |
Solubility: LogS | -2.357 | nHRing | 3 |
Solubility: LogP | -0.444 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 1 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 26 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 17 | No. of Arom Bond | 6 |
nHA | 17 | APOL | 83.7257 |
nHD | 8 | BPOL | 55.7523 |
QED | 0.124 |
Synth | 4.915 |
Natural Product Likeliness | 1.848 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.999 |
HIA | 0.748 |
CACO-2 | -6.524 |
MDCK | 0.000159901 |
BBB | 0.15 |
PPB | 0.345261 |
VDSS | 0.472 |
FU | 0.292522 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.856 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.617 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.047 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.15 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.003 |
CL | 0.84 |
T12 | 0.623 |
hERG | 0.618 |
Ames | 0.134 |
ROA | 0.031 |
SkinSen | 0.904 |
Carcinogencity | 0.066 |
EI | 0.02 |
Respiratory | 0.316 |
NR-Aromatase | 0.712 |
Antiviral | Yes |
Prediction | 0.731384 |