Chemoinformaics analysis of Heptadecane
Molecular Weight | 240.475 | nRot | 14 |
Heavy Atom Molecular Weight | 204.187 | nRig | 6 |
Exact Molecular Weight | 240.282 | nRing | 0 |
Solubility: LogS | -2.978 | nHRing | 0 |
Solubility: LogP | 2.642 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | 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 | 36 | 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 | 52.3945 |
nHD | 0 | BPOL | 36.1155 |
QED | 0.685 |
Synth | 1.34 |
Natural Product Likeliness | -0.266 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.225 |
Pgp-sub | 0.924 |
HIA | 0.003 |
CACO-2 | -4.375 |
MDCK | 0.0000246 |
BBB | 0.903 |
PPB | 0.872727 |
VDSS | 1.735 |
FU | 0.0583795 |
CYP1A2-inh | 0.974 |
CYP1A2-sub | 0.959 |
CYP2c19-inh | 0.843 |
CYP2c19-sub | 0.888 |
CYP2c9-inh | 0.186 |
CYP2c9-sub | 0.815 |
CYP2d6-inh | 0.222 |
CYP2d6-sub | 0.916 |
CYP3a4-inh | 0.238 |
CYP3a4-sub | 0.577 |
CL | 10.58 |
T12 | 0.834 |
hERG | 0.104 |
Ames | 0.042 |
ROA | 0.021 |
SkinSen | 0.669 |
Carcinogencity | 0.355 |
EI | 0.957 |
Respiratory | 0.186 |
NR-Aromatase | 0.029 |
Antiviral | Yes |
Prediction | 0.639692 |