Chemoinformaics analysis of Formaldoxime
Molecular Weight | 45.041 | nRot | 0 |
Heavy Atom Molecular Weight | 42.017 | nRig | 1 |
Exact Molecular Weight | 45.0215 | nRing | 0 |
Solubility: LogS | 0.845 | nHRing | 0 |
Solubility: LogP | -0.064 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 6 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 3 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 3 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 1 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 5.57238 |
nHD | 1 | BPOL | 3.00962 |
QED | 0.233 |
Synth | 4.028 |
Natural Product Likeliness | 0.605 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.016 |
HIA | 0.038 |
CACO-2 | -4.621 |
MDCK | 0.000139238 |
BBB | 0.992 |
PPB | 0.308586 |
VDSS | 0.913 |
FU | 0.755761 |
CYP1A2-inh | 0.108 |
CYP1A2-sub | 0.184 |
CYP2c19-inh | 0.053 |
CYP2c19-sub | 0.092 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.246 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.196 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.139 |
CL | 5.479 |
T12 | 0.706 |
hERG | 0.03 |
Ames | 0.07 |
ROA | 0.895 |
SkinSen | 0.316 |
Carcinogencity | 0.853 |
EI | 0.991 |
Respiratory | 0.235 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.925 |