Chemoinformaics analysis of (Z)-2-Heptadecene
Molecular Weight | 238.459 | nRot | 13 |
Heavy Atom Molecular Weight | 204.187 | nRig | 1 |
Exact Molecular Weight | 238.266 | nRing | 0 |
Solubility: LogS | -6.603 | nHRing | 0 |
Solubility: LogP | 7.672 | 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 | 0.249 |
Synth | 1.978 |
Natural Product Likeliness | 0.945 |
NR-PPAR-gamma | 0.063 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -4.814 |
MDCK | 0.0000146 |
BBB | 0.158 |
PPB | 0.990679 |
VDSS | 4.267 |
FU | 0.0166323 |
CYP1A2-inh | 0.311 |
CYP1A2-sub | 0.207 |
CYP2c19-inh | 0.389 |
CYP2c19-sub | 0.073 |
CYP2c9-inh | 0.132 |
CYP2c9-sub | 0.956 |
CYP2d6-inh | 0.453 |
CYP2d6-sub | 0.241 |
CYP3a4-inh | 0.28 |
CYP3a4-sub | 0.067 |
CL | 4.202 |
T12 | 0.28 |
hERG | 0.245 |
Ames | 0.013 |
ROA | 0.027 |
SkinSen | 0.959 |
Carcinogencity | 0.037 |
EI | 0.974 |
Respiratory | 0.511 |
NR-Aromatase | 0.049 |
Antiviral | Yes |
Prediction | 0.649119 |