Chemoinformaics analysis of Vinbarbital
Molecular Weight | 224.26 | nRot | 3 |
Heavy Atom Molecular Weight | 208.132 | nRig | 10 |
Exact Molecular Weight | 224.116 | nRing | 1 |
Solubility: LogS | -2.175 | nHRing | 1 |
Solubility: LogP | 1.709 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 11 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 33.6447 |
nHD | 2 | BPOL | 19.7953 |
QED | 0.557 |
Synth | 3.177 |
Natural Product Likeliness | 0.441 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.627 |
HIA | 0.003 |
CACO-2 | -4.567 |
MDCK | 0.0000498 |
BBB | 0.999 |
PPB | 0.592777 |
VDSS | 0.515 |
FU | 0.506356 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.641 |
CYP2c19-inh | 0.078 |
CYP2c19-sub | 0.943 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.507 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.111 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.203 |
CL | 0.467 |
T12 | 0.736 |
hERG | 0.007 |
Ames | 0.531 |
ROA | 0.916 |
SkinSen | 0.049 |
Carcinogencity | 0.021 |
EI | 0.007 |
Respiratory | 0.09 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.63453 |