Chemoinformaics analysis of 3,4-Dihydroxybenzaldehyde
Molecular Weight | 138.122 | nRot | 1 |
Heavy Atom Molecular Weight | 132.074 | nRig | 0 |
Exact Molecular Weight | 138.032 | nRing | 1 |
Solubility: LogS | -8.239 | nHRing | 0 |
Solubility: LogP | 14.862 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | 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 | 18.0968 |
nHD | 2 | BPOL | 6.88724 |
QED | 0.096 |
Synth | 2.175 |
Natural Product Likeliness | 0.337 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5.478 |
MDCK | 0.00000192 |
BBB | 0.002 |
PPB | 1.02993 |
VDSS | 5.624 |
FU | 0.00524235 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.113 |
CYP2c19-inh | 0.086 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.976 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.007 |
CYP3a4-inh | 0.111 |
CYP3a4-sub | 0.01 |
CL | 4.317 |
T12 | 0.003 |
hERG | 0.528 |
Ames | 0.009 |
ROA | 0.008 |
SkinSen | 0.983 |
Carcinogencity | 0.01 |
EI | 0.921 |
Respiratory | 0.099 |
NR-Aromatase | 0.044 |
Antiviral | No |
Prediction | 0.873446 |