Chemoinformaics analysis of cis-4-Heptenal
Molecular Weight | 112.172 | nRot | 4 |
Heavy Atom Molecular Weight | 100.076 | nRig | 2 |
Exact Molecular Weight | 112.089 | nRing | 0 |
Solubility: LogS | -1.963 | nHRing | 0 |
Solubility: LogP | 0.8 | 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 | 0.308 |
Synth | 2.872 |
Natural Product Likeliness | 2.372 |
NR-PPAR-gamma | 0.103 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.012 |
HIA | 0.006 |
CACO-2 | -4.602 |
MDCK | 0.0000406 |
BBB | 0.983 |
PPB | 0.408557 |
VDSS | 1.185 |
FU | 0.594696 |
CYP1A2-inh | 0.193 |
CYP1A2-sub | 0.856 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.678 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.771 |
CYP2d6-inh | 0.034 |
CYP2d6-sub | 0.876 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.202 |
CL | 7.773 |
T12 | 0.874 |
hERG | 0.063 |
Ames | 0.501 |
ROA | 0.025 |
SkinSen | 0.956 |
Carcinogencity | 0.299 |
EI | 0.993 |
Respiratory | 0.851 |
NR-Aromatase | 0.015 |
Antiviral | No |
Prediction | 0.955708 |