Chemoinformaics analysis of Heptadec-7-ene
Molecular Weight | 238.459 | nRot | 13 |
Heavy Atom Molecular Weight | 204.187 | nRig | 7 |
Exact Molecular Weight | 238.266 | nRing | 0 |
Solubility: LogS | -3.483 | nHRing | 0 |
Solubility: LogP | 3.394 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | 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 | 51.061 |
nHD | 0 | BPOL | 34.109 |
QED | 0.692 |
Synth | 2.125 |
Natural Product Likeliness | 0.25 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.333 |
MDCK | 0.0000307 |
BBB | 0.962 |
PPB | 0.725551 |
VDSS | 1.588 |
FU | 0.231264 |
CYP1A2-inh | 0.974 |
CYP1A2-sub | 0.498 |
CYP2c19-inh | 0.957 |
CYP2c19-sub | 0.298 |
CYP2c9-inh | 0.694 |
CYP2c9-sub | 0.319 |
CYP2d6-inh | 0.135 |
CYP2d6-sub | 0.204 |
CYP3a4-inh | 0.233 |
CYP3a4-sub | 0.493 |
CL | 11.592 |
T12 | 0.555 |
hERG | 0.084 |
Ames | 0.041 |
ROA | 0.029 |
SkinSen | 0.831 |
Carcinogencity | 0.235 |
EI | 0.974 |
Respiratory | 0.276 |
NR-Aromatase | 0.017 |
Antiviral | Yes |
Prediction | 0.649119 |