Chemoinformaics analysis of Brassilexin
Molecular Weight | 174.228 | nRot | 0 |
Heavy Atom Molecular Weight | 168.18 | nRig | 14 |
Exact Molecular Weight | 174.025 | nRing | 3 |
Solubility: LogS | -3.702 | nHRing | 2 |
Solubility: LogP | 2.696 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 0 | No. of Arom Bond | 14 |
nHA | 2 | APOL | 24.1308 |
nHD | 1 | BPOL | 10.1892 |
QED | 0.557 |
Synth | 2.793 |
Natural Product Likeliness | -0.599 |
NR-PPAR-gamma | 0.097 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.708 |
MDCK | 0.0000226 |
BBB | 0.781 |
PPB | 0.343448 |
VDSS | 1.499 |
FU | 0.2557 |
CYP1A2-inh | 0.993 |
CYP1A2-sub | 0.514 |
CYP2c19-inh | 0.914 |
CYP2c19-sub | 0.149 |
CYP2c9-inh | 0.579 |
CYP2c9-sub | 0.631 |
CYP2d6-inh | 0.827 |
CYP2d6-sub | 0.694 |
CYP3a4-inh | 0.533 |
CYP3a4-sub | 0.206 |
CL | 7.708 |
T12 | 0.678 |
hERG | 0.019 |
Ames | 0.303 |
ROA | 0.929 |
SkinSen | 0.818 |
Carcinogencity | 0.786 |
EI | 0.987 |
Respiratory | 0.949 |
NR-Aromatase | 0.506 |
Antiviral | No |
Prediction | 0.716115 |