Chemoinformaics analysis of Acetovanillin
Molecular Weight | 194.186 | nRot | 3 |
Heavy Atom Molecular Weight | 184.106 | nRig | 8 |
Exact Molecular Weight | 194.058 | nRing | 1 |
Solubility: LogS | -2.312 | nHRing | 0 |
Solubility: LogP | 1.095 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 26.5759 |
nHD | 0 | BPOL | 15.2401 |
QED | 0.415 |
Synth | 1.831 |
Natural Product Likeliness | 0.448 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.002 |
HIA | 0.038 |
CACO-2 | -4.579 |
MDCK | 0.0000266 |
BBB | 0.999 |
PPB | 0.623448 |
VDSS | 0.612 |
FU | 0.602242 |
CYP1A2-inh | 0.83 |
CYP1A2-sub | 0.335 |
CYP2c19-inh | 0.172 |
CYP2c19-sub | 0.258 |
CYP2c9-inh | 0.055 |
CYP2c9-sub | 0.711 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.44 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.239 |
CL | 6.413 |
T12 | 0.84 |
hERG | 0.005 |
Ames | 0.033 |
ROA | 0.037 |
SkinSen | 0.897 |
Carcinogencity | 0.119 |
EI | 0.99 |
Respiratory | 0.717 |
NR-Aromatase | 0.019 |
Antiviral | No |
Prediction | 0.864112 |