Chemoinformaics analysis of Braxin C
Molecular Weight | 398.452 | nRot | 3 |
Heavy Atom Molecular Weight | 368.212 | nRig | 20 |
Exact Molecular Weight | 398.194 | nRing | 4 |
Solubility: LogS | -1.395 | nHRing | 1 |
Solubility: LogP | 0.321 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 59.8198 |
nHD | 5 | BPOL | 34.4362 |
QED | 0.392 |
Synth | 5.594 |
Natural Product Likeliness | 2.553 |
NR-PPAR-gamma | 0.028 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.018 |
Pgp-sub | 0.813 |
HIA | 0.267 |
CACO-2 | -5.27 |
MDCK | 0.0000578 |
BBB | 0.108 |
PPB | 0.612405 |
VDSS | 0.799 |
FU | 0.413802 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.952 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.678 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.065 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.124 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.084 |
CL | 1.587 |
T12 | 0.772 |
hERG | 0.022 |
Ames | 0.638 |
ROA | 0.61 |
SkinSen | 0.03 |
Carcinogencity | 0.64 |
EI | 0.076 |
Respiratory | 0.888 |
NR-Aromatase | 0.7 |
Antiviral | Yes |
Prediction | 0.681763 |