Chemoinformaics analysis of 3,5-Dimethylbenzaldehyde
Molecular Weight | 134.178 | nRot | 1 |
Heavy Atom Molecular Weight | 124.098 | nRig | 7 |
Exact Molecular Weight | 134.073 | nRing | 1 |
Solubility: LogS | -2.751 | nHRing | 0 |
Solubility: LogP | 2.563 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | 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 | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 22.4999 |
nHD | 0 | BPOL | 10.9001 |
QED | 0.537 |
Synth | 1.911 |
Natural Product Likeliness | -0.044 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.017 |
HIA | 0.005 |
CACO-2 | -4.375 |
MDCK | 0.000027 |
BBB | 0.99 |
PPB | 0.827249 |
VDSS | 0.775 |
FU | 0.117182 |
CYP1A2-inh | 0.95 |
CYP1A2-sub | 0.836 |
CYP2c19-inh | 0.422 |
CYP2c19-sub | 0.688 |
CYP2c9-inh | 0.077 |
CYP2c9-sub | 0.407 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.549 |
CYP3a4-inh | 0.067 |
CYP3a4-sub | 0.289 |
CL | 6.024 |
T12 | 0.705 |
hERG | 0.038 |
Ames | 0.025 |
ROA | 0.017 |
SkinSen | 0.289 |
Carcinogencity | 0.024 |
EI | 0.995 |
Respiratory | 0.9 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.898329 |