Chemoinformaics analysis of Bismurrayafoline E
Molecular Weight | 724.986 | nRot | 13 |
Heavy Atom Molecular Weight | 668.538 | nRig | 34 |
Exact Molecular Weight | 724.424 | nRing | 6 |
Solubility: LogS | -2.74 | nHRing | 2 |
Solubility: LogP | 11.639 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 110 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 4 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 48 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 26 |
No. of Oxygen atom | 4 | No. of Arom Bond | 30 |
nHA | 4 | APOL | 122.908 |
nHD | 4 | BPOL | 60.7916 |
QED | 0.089 |
Synth | 3.845 |
Natural Product Likeliness | 0.996 |
NR-PPAR-gamma | 0.386 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.99 |
Pgp-sub | 0.892 |
HIA | 0.496 |
CACO-2 | -6.143 |
MDCK | 0.00000753 |
BBB | 0 |
PPB | 0.962856 |
VDSS | 2.415 |
FU | 0.0276819 |
CYP1A2-inh | 0.632 |
CYP1A2-sub | 0.257 |
CYP2c19-inh | 0.701 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.644 |
CYP2c9-sub | 0.955 |
CYP2d6-inh | 0.18 |
CYP2d6-sub | 0.919 |
CYP3a4-inh | 0.084 |
CYP3a4-sub | 0.131 |
CL | 3.69 |
T12 | 0.004 |
hERG | 0.077 |
Ames | 0.079 |
ROA | 0.228 |
SkinSen | 0.961 |
Carcinogencity | 0.026 |
EI | 0.224 |
Respiratory | 0.871 |
NR-Aromatase | 0.979 |
Antiviral | Yes |
Prediction | 0.884369 |