Chemoinformaics analysis of 2-CHLOROACETALDEHYDE
Molecular Weight | 78.498 | nRot | 1 |
Heavy Atom Molecular Weight | 75.474 | nRig | 1 |
Exact Molecular Weight | 77.9872 | nRing | 0 |
Solubility: LogS | -6.508 | nHRing | 0 |
Solubility: LogP | 6.768 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 7 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 4 | 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 | 2 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 8.32238 |
nHD | 0 | BPOL | 4.38762 |
QED | 0.32 |
Synth | 1.83 |
Natural Product Likeliness | 0.016 |
NR-PPAR-gamma | 0.076 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.077 |
Pgp-sub | 0.001 |
HIA | 0.001 |
CACO-2 | -4.655 |
MDCK | 0.000018 |
BBB | 0.258 |
PPB | 0.973463 |
VDSS | 1.709 |
FU | 0.020271 |
CYP1A2-inh | 0.42 |
CYP1A2-sub | 0.191 |
CYP2c19-inh | 0.449 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.282 |
CYP2c9-sub | 0.951 |
CYP2d6-inh | 0.045 |
CYP2d6-sub | 0.012 |
CYP3a4-inh | 0.24 |
CYP3a4-sub | 0.076 |
CL | 5.603 |
T12 | 0.337 |
hERG | 0.063 |
Ames | 0.004 |
ROA | 0.023 |
SkinSen | 0.948 |
Carcinogencity | 0.084 |
EI | 0.971 |
Respiratory | 0.81 |
NR-Aromatase | 0.029 |
Antiviral | No |
Prediction | 0.910667 |