Chemoinformaics analysis of Suberosol
Molecular Weight | 454.739 | nRot | 5 |
Heavy Atom Molecular Weight | 404.339 | nRig | 21 |
Exact Molecular Weight | 454.381 | nRing | 4 |
Solubility: LogS | -4.933 | nHRing | 0 |
Solubility: LogP | 6.449 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 86.7137 |
nHD | 2 | BPOL | 50.1604 |
QED | 0.423 |
Synth | 5.07 |
Natural Product Likeliness | 3.47 |
NR-PPAR-gamma | 0.116 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.997 |
Pgp-sub | 0.001 |
HIA | 0.009 |
CACO-2 | -4.797 |
MDCK | 0.0000107 |
BBB | 0.534 |
PPB | 0.971286 |
VDSS | 1.245 |
FU | 0.0249997 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.372 |
CYP2c19-inh | 0.054 |
CYP2c19-sub | 0.966 |
CYP2c9-inh | 0.127 |
CYP2c9-sub | 0.56 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.752 |
CYP3a4-inh | 0.482 |
CYP3a4-sub | 0.738 |
CL | 12.446 |
T12 | 0.014 |
hERG | 0.381 |
Ames | 0.01 |
ROA | 0.142 |
SkinSen | 0.765 |
Carcinogencity | 0.105 |
EI | 0.009 |
Respiratory | 0.913 |
NR-Aromatase | 0.355 |
Antiviral | No |
Prediction | 0.757353 |