Chemoinformaics analysis of cis-2-Tetradecene
Molecular Weight | 196.378 | nRot | 10 |
Heavy Atom Molecular Weight | 168.154 | nRig | 1 |
Exact Molecular Weight | 196.219 | nRing | 0 |
Solubility: LogS | -5.777 | nHRing | 0 |
Solubility: LogP | 6.343 | 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 | 0.32 |
Synth | 1.969 |
Natural Product Likeliness | 1.147 |
NR-PPAR-gamma | 0.045 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.01 |
CACO-2 | -4.695 |
MDCK | 0.0000173 |
BBB | 0.499 |
PPB | 0.981954 |
VDSS | 3.85 |
FU | 0.0234354 |
CYP1A2-inh | 0.7 |
CYP1A2-sub | 0.343 |
CYP2c19-inh | 0.507 |
CYP2c19-sub | 0.17 |
CYP2c9-inh | 0.252 |
CYP2c9-sub | 0.946 |
CYP2d6-inh | 0.346 |
CYP2d6-sub | 0.418 |
CYP3a4-inh | 0.302 |
CYP3a4-sub | 0.096 |
CL | 4.451 |
T12 | 0.488 |
hERG | 0.145 |
Ames | 0.017 |
ROA | 0.032 |
SkinSen | 0.95 |
Carcinogencity | 0.049 |
EI | 0.985 |
Respiratory | 0.54 |
NR-Aromatase | 0.027 |
Antiviral | Yes |
Prediction | 0.738827 |