Chemoinformaics analysis of (Z)-HEXADEC-3-ENE
Molecular Weight | 224.432 | nRot | 12 |
Heavy Atom Molecular Weight | 192.176 | nRig | 2 |
Exact Molecular Weight | 224.25 | nRing | 0 |
Solubility: LogS | -2.639 | nHRing | 0 |
Solubility: LogP | 2.856 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | 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 | 48.0574 |
nHD | 0 | BPOL | 32.1026 |
QED | 0.448 |
Synth | 3.188 |
Natural Product Likeliness | 2.817 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.011 |
HIA | 0.003 |
CACO-2 | -4.272 |
MDCK | 0.0000307 |
BBB | 0.988 |
PPB | 0.585218 |
VDSS | 1.104 |
FU | 0.389936 |
CYP1A2-inh | 0.281 |
CYP1A2-sub | 0.571 |
CYP2c19-inh | 0.055 |
CYP2c19-sub | 0.901 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.665 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.881 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.27 |
CL | 7.227 |
T12 | 0.68 |
hERG | 0.012 |
Ames | 0.253 |
ROA | 0.801 |
SkinSen | 0.949 |
Carcinogencity | 0.871 |
EI | 0.994 |
Respiratory | 0.962 |
NR-Aromatase | 0.041 |
Antiviral | Yes |
Prediction | 0.703599 |