Chemoinformaics analysis of TETRADEC-1-ENE
Molecular Weight | 196.378 | nRot | 11 |
Heavy Atom Molecular Weight | 168.154 | nRig | 2 |
Exact Molecular Weight | 196.219 | nRing | 0 |
Solubility: LogS | -1.604 | nHRing | 0 |
Solubility: LogP | 1.446 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | 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 | 42.0502 |
nHD | 0 | BPOL | 28.0898 |
QED | 0.438 |
Synth | 3.273 |
Natural Product Likeliness | 1.274 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.004 |
CACO-2 | -4.182 |
MDCK | 0.0000317 |
BBB | 0.996 |
PPB | 0.616149 |
VDSS | 1.216 |
FU | 0.325409 |
CYP1A2-inh | 0.922 |
CYP1A2-sub | 0.721 |
CYP2c19-inh | 0.575 |
CYP2c19-sub | 0.798 |
CYP2c9-inh | 0.227 |
CYP2c9-sub | 0.614 |
CYP2d6-inh | 0.416 |
CYP2d6-sub | 0.397 |
CYP3a4-inh | 0.144 |
CYP3a4-sub | 0.331 |
CL | 7.251 |
T12 | 0.838 |
hERG | 0.016 |
Ames | 0.142 |
ROA | 0.902 |
SkinSen | 0.923 |
Carcinogencity | 0.827 |
EI | 0.993 |
Respiratory | 0.944 |
NR-Aromatase | 0.121 |
Antiviral | Yes |
Prediction | 0.738827 |