Chemoinformaics analysis of PENTADEC-1-ENE
Molecular Weight | 210.405 | nRot | 12 |
Heavy Atom Molecular Weight | 180.165 | nRig | 1 |
Exact Molecular Weight | 210.235 | nRing | 0 |
Solubility: LogS | -6.885 | nHRing | 0 |
Solubility: LogP | 7.634 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | 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 | 45.0538 |
nHD | 0 | BPOL | 30.0962 |
QED | 0.279 |
Synth | 1.835 |
Natural Product Likeliness | 0.678 |
NR-PPAR-gamma | 0.124 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.695 |
MDCK | 0.0000127 |
BBB | 0.514 |
PPB | 0.996146 |
VDSS | 2.364 |
FU | 0.0136705 |
CYP1A2-inh | 0.584 |
CYP1A2-sub | 0.204 |
CYP2c19-inh | 0.5 |
CYP2c19-sub | 0.09 |
CYP2c9-inh | 0.19 |
CYP2c9-sub | 0.933 |
CYP2d6-inh | 0.267 |
CYP2d6-sub | 0.34 |
CYP3a4-inh | 0.523 |
CYP3a4-sub | 0.074 |
CL | 4.462 |
T12 | 0.097 |
hERG | 0.104 |
Ames | 0.011 |
ROA | 0.031 |
SkinSen | 0.961 |
Carcinogencity | 0.071 |
EI | 0.969 |
Respiratory | 0.336 |
NR-Aromatase | 0.014 |
Antiviral | Yes |
Prediction | 0.765225 |