Chemoinformaics analysis of Acetovanillone
Molecular Weight | 166.176 | nRot | 2 |
Heavy Atom Molecular Weight | 156.096 | nRig | 7 |
Exact Molecular Weight | 166.063 | nRing | 1 |
Solubility: LogS | -1.517 | nHRing | 0 |
Solubility: LogP | 1.244 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | 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 | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 24.1039 |
nHD | 1 | BPOL | 12.6361 |
QED | 0.679 |
Synth | 1.579 |
Natural Product Likeliness | 0.373 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.014 |
HIA | 0.006 |
CACO-2 | -4.501 |
MDCK | 0.0000182 |
BBB | 0.506 |
PPB | 0.769235 |
VDSS | 0.774 |
FU | 0.236084 |
CYP1A2-inh | 0.945 |
CYP1A2-sub | 0.934 |
CYP2c19-inh | 0.387 |
CYP2c19-sub | 0.262 |
CYP2c9-inh | 0.158 |
CYP2c9-sub | 0.859 |
CYP2d6-inh | 0.113 |
CYP2d6-sub | 0.826 |
CYP3a4-inh | 0.11 |
CYP3a4-sub | 0.335 |
CL | 9.113 |
T12 | 0.901 |
hERG | 0.036 |
Ames | 0.117 |
ROA | 0.06 |
SkinSen | 0.187 |
Carcinogencity | 0.401 |
EI | 0.99 |
Respiratory | 0.1 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.872056 |