Chemoinformaics analysis of 17-Octadecynoicacid
Molecular Weight | 280.452 | nRot | 15 |
Heavy Atom Molecular Weight | 248.196 | nRig | 2 |
Exact Molecular Weight | 280.24 | nRing | 0 |
Solubility: LogS | -5.065 | nHRing | 0 |
Solubility: LogP | 6.375 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 53.0014 |
nHD | 1 | BPOL | 32.9706 |
QED | 0.315 |
Synth | 2.101 |
Natural Product Likeliness | 0.354 |
NR-PPAR-gamma | 0.981 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.014 |
CACO-2 | -5.042 |
MDCK | 0.0000199 |
BBB | 0.084 |
PPB | 0.976368 |
VDSS | 0.771 |
FU | 0.00666705 |
CYP1A2-inh | 0.376 |
CYP1A2-sub | 0.19 |
CYP2c19-inh | 0.353 |
CYP2c19-sub | 0.27 |
CYP2c9-inh | 0.275 |
CYP2c9-sub | 0.989 |
CYP2d6-inh | 0.034 |
CYP2d6-sub | 0.048 |
CYP3a4-inh | 0.085 |
CYP3a4-sub | 0.017 |
CL | 1.814 |
T12 | 0.588 |
hERG | 0.05 |
Ames | 0.009 |
ROA | 0.04 |
SkinSen | 0.934 |
Carcinogencity | 0.188 |
EI | 0.978 |
Respiratory | 0.941 |
NR-Aromatase | 0.089 |
Antiviral | Yes |
Prediction | 0.570081 |