Chemoinformaics analysis of PSEUDOBRUCINE
Molecular Weight | 410.47 | nRot | 2 |
Heavy Atom Molecular Weight | 384.262 | nRig | 31 |
Exact Molecular Weight | 410.184 | nRing | 7 |
Solubility: LogS | -3.309 | nHRing | 5 |
Solubility: LogP | 1.486 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 23 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 61.9566 |
nHD | 1 | BPOL | 35.5794 |
QED | 0.744 |
Synth | 6.064 |
Natural Product Likeliness | 2.704 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.661 |
Pgp-sub | 0.227 |
HIA | 0.198 |
CACO-2 | -4.81 |
MDCK | 0.0000265 |
BBB | 0.963 |
PPB | 0.398413 |
VDSS | 2.149 |
FU | 0.499398 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.467 |
CYP2c19-inh | 0.044 |
CYP2c19-sub | 0.939 |
CYP2c9-inh | 0.07 |
CYP2c9-sub | 0.29 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.355 |
CYP3a4-inh | 0.218 |
CYP3a4-sub | 0.944 |
CL | 10.08 |
T12 | 0.091 |
hERG | 0.014 |
Ames | 0.066 |
ROA | 0.984 |
SkinSen | 0.061 |
Carcinogencity | 0.968 |
EI | 0.007 |
Respiratory | 0.931 |
NR-Aromatase | 0.906 |
Antiviral | Yes |
Prediction | 0.841421 |