Chemoinformaics analysis of 4-Aminobenzaldehyde
Molecular Weight | 121.139 | nRot | 1 |
Heavy Atom Molecular Weight | 114.083 | nRig | 6 |
Exact Molecular Weight | 121.053 | nRing | 1 |
Solubility: LogS | -3.465 | nHRing | 0 |
Solubility: LogP | 3.587 | 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 | 9 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 7 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 18.2596 |
nHD | 1 | BPOL | 7.32045 |
QED | 0.493 |
Synth | 1.323 |
Natural Product Likeliness | -0.269 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.008 |
HIA | 0.004 |
CACO-2 | -4.332 |
MDCK | 0.0000234 |
BBB | 0.984 |
PPB | 0.892002 |
VDSS | 0.766 |
FU | 0.0658585 |
CYP1A2-inh | 0.763 |
CYP1A2-sub | 0.922 |
CYP2c19-inh | 0.758 |
CYP2c19-sub | 0.896 |
CYP2c9-inh | 0.143 |
CYP2c9-sub | 0.485 |
CYP2d6-inh | 0.387 |
CYP2d6-sub | 0.881 |
CYP3a4-inh | 0.145 |
CYP3a4-sub | 0.534 |
CL | 10.798 |
T12 | 0.758 |
hERG | 0.035 |
Ames | 0.036 |
ROA | 0.035 |
SkinSen | 0.344 |
Carcinogencity | 0.247 |
EI | 0.994 |
Respiratory | 0.091 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.900946 |