Chemoinformaics analysis of Isovanillin
Molecular Weight | 152.149 | nRot | 2 |
Heavy Atom Molecular Weight | 144.085 | nRig | 7 |
Exact Molecular Weight | 152.047 | nRing | 1 |
Solubility: LogS | -1.602 | nHRing | 0 |
Solubility: LogP | 1.098 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 21.1003 |
nHD | 1 | BPOL | 10.6297 |
QED | 0.648 |
Synth | 1.873 |
Natural Product Likeliness | 0.832 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.1 |
HIA | 0.012 |
CACO-2 | -4.488 |
MDCK | 0.0000141 |
BBB | 0.693 |
PPB | 0.779361 |
VDSS | 0.791 |
FU | 0.17497 |
CYP1A2-inh | 0.881 |
CYP1A2-sub | 0.77 |
CYP2c19-inh | 0.089 |
CYP2c19-sub | 0.172 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.785 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.55 |
CYP3a4-inh | 0.087 |
CYP3a4-sub | 0.23 |
CL | 9.783 |
T12 | 0.865 |
hERG | 0.04 |
Ames | 0.072 |
ROA | 0.028 |
SkinSen | 0.288 |
Carcinogencity | 0.059 |
EI | 0.991 |
Respiratory | 0.961 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.857744 |