Chemoinformaics analysis of 3-Heptadecanol
Molecular Weight | 256.474 | nRot | 14 |
Heavy Atom Molecular Weight | 220.186 | nRig | 0 |
Exact Molecular Weight | 256.277 | nRing | 0 |
Solubility: LogS | -6.443 | nHRing | 0 |
Solubility: LogP | 7.006 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 53.1965 |
nHD | 1 | BPOL | 36.1155 |
QED | 0.387 |
Synth | 2.329 |
Natural Product Likeliness | 0.774 |
NR-PPAR-gamma | 0.518 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.441 |
HIA | 0.004 |
CACO-2 | -4.678 |
MDCK | 0.0000161 |
BBB | 0.134 |
PPB | 0.976004 |
VDSS | 1.624 |
FU | 0.0170917 |
CYP1A2-inh | 0.397 |
CYP1A2-sub | 0.212 |
CYP2c19-inh | 0.325 |
CYP2c19-sub | 0.071 |
CYP2c9-inh | 0.143 |
CYP2c9-sub | 0.9 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.068 |
CYP3a4-inh | 0.187 |
CYP3a4-sub | 0.055 |
CL | 7.131 |
T12 | 0.155 |
hERG | 0.142 |
Ames | 0.007 |
ROA | 0.012 |
SkinSen | 0.945 |
Carcinogencity | 0.033 |
EI | 0.977 |
Respiratory | 0.552 |
NR-Aromatase | 0.044 |
Antiviral | Yes |
Prediction | 0.735896 |