Chemoinformaics analysis of 2,4-Heptadienal
Molecular Weight | 110.156 | nRot | 3 |
Heavy Atom Molecular Weight | 100.076 | nRig | 6 |
Exact Molecular Weight | 110.073 | nRing | 0 |
Solubility: LogS | -6.163 | nHRing | 0 |
Solubility: LogP | 5.908 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | 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 | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 19.1599 |
nHD | 0 | BPOL | 10.9001 |
QED | 0.383 |
Synth | 2.588 |
Natural Product Likeliness | 1.294 |
NR-PPAR-gamma | 0.927 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.154 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.701 |
MDCK | 0.0000303 |
BBB | 0.236 |
PPB | 0.973707 |
VDSS | 1.421 |
FU | 0.0200814 |
CYP1A2-inh | 0.332 |
CYP1A2-sub | 0.215 |
CYP2c19-inh | 0.4 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0.227 |
CYP2c9-sub | 0.946 |
CYP2d6-inh | 0.067 |
CYP2d6-sub | 0.101 |
CYP3a4-inh | 0.508 |
CYP3a4-sub | 0.118 |
CL | 5.013 |
T12 | 0.292 |
hERG | 0.105 |
Ames | 0.007 |
ROA | 0.01 |
SkinSen | 0.957 |
Carcinogencity | 0.152 |
EI | 0.916 |
Respiratory | 0.678 |
NR-Aromatase | 0.055 |
Antiviral | No |
Prediction | 0.950251 |