Chemoinformaics analysis of Succinaldehyde
Molecular Weight | 86.09 | nRot | 3 |
Heavy Atom Molecular Weight | 80.042 | nRig | 2 |
Exact Molecular Weight | 86.0368 | nRing | 0 |
Solubility: LogS | 0.275 | nHRing | 0 |
Solubility: LogP | -1.231 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 12 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 4 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 12.2848 |
nHD | 0 | BPOL | 7.75524 |
QED | 0.362 |
Synth | 3.105 |
Natural Product Likeliness | 1.193 |
NR-PPAR-gamma | 0.123 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.042 |
Pgp-sub | 0.011 |
HIA | 0.008 |
CACO-2 | -4.407 |
MDCK | 0.0000227 |
BBB | 0.044 |
PPB | 0.495432 |
VDSS | 0.9 |
FU | 0.716703 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.264 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.129 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.244 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.24 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.135 |
CL | 6.967 |
T12 | 0.733 |
hERG | 0.164 |
Ames | 0.978 |
ROA | 0.109 |
SkinSen | 0.976 |
Carcinogencity | 0.016 |
EI | 0.992 |
Respiratory | 0.972 |
NR-Aromatase | 0.206 |
Antiviral | No |
Prediction | 0.984427 |