Chemoinformaics analysis of 1,8-Nonadiene
Molecular Weight | 124.227 | nRot | 6 |
Heavy Atom Molecular Weight | 108.099 | nRig | 2 |
Exact Molecular Weight | 124.125 | nRing | 0 |
Solubility: LogS | -4.331 | nHRing | 0 |
Solubility: LogP | 4.295 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 25.6987 |
nHD | 0 | BPOL | 16.0513 |
QED | 0.376 |
Synth | 2.348 |
Natural Product Likeliness | 0.984 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.066 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.461 |
MDCK | 0.000024 |
BBB | 0.993 |
PPB | 0.913103 |
VDSS | 1.241 |
FU | 0.0312962 |
CYP1A2-inh | 0.852 |
CYP1A2-sub | 0.606 |
CYP2c19-inh | 0.508 |
CYP2c19-sub | 0.636 |
CYP2c9-inh | 0.177 |
CYP2c9-sub | 0.852 |
CYP2d6-inh | 0.112 |
CYP2d6-sub | 0.91 |
CYP3a4-inh | 0.546 |
CYP3a4-sub | 0.2 |
CL | 7.117 |
T12 | 0.452 |
hERG | 0.008 |
Ames | 0.04 |
ROA | 0.05 |
SkinSen | 0.955 |
Carcinogencity | 0.074 |
EI | 0.994 |
Respiratory | 0.269 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.952747 |