Chemoinformaics analysis of 2-Heptenal
Molecular Weight | 112.172 | nRot | 4 |
Heavy Atom Molecular Weight | 100.076 | nRig | 0 |
Exact Molecular Weight | 112.089 | nRing | 0 |
Solubility: LogS | 0 | nHRing | 0 |
Solubility: LogP | 0.85 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | 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 | 12 | 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 | 20.4935 |
nHD | 0 | BPOL | 12.9065 |
QED | 0.541 |
Synth | 1.862 |
Natural Product Likeliness | 0.105 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.01 |
HIA | 0.002 |
CACO-2 | -4.113 |
MDCK | 0.0000396 |
BBB | 0.767 |
PPB | 0.195504 |
VDSS | 0.908 |
FU | 0.743024 |
CYP1A2-inh | 0.144 |
CYP1A2-sub | 0.32 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.648 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.086 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.096 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.148 |
CL | 8.37 |
T12 | 0.814 |
hERG | 0.075 |
Ames | 0.024 |
ROA | 0.08 |
SkinSen | 0.431 |
Carcinogencity | 0.417 |
EI | 0.99 |
Respiratory | 0.024 |
NR-Aromatase | 0.016 |
Antiviral | No |
Prediction | 0.955708 |