Chemoinformaics analysis of HEPTADECADIENOIC-ACID
Molecular Weight | 268.441 | nRot | 14 |
Heavy Atom Molecular Weight | 236.185 | nRig | 2 |
Exact Molecular Weight | 268.24 | nRing | 0 |
Solubility: LogS | -5.084 | nHRing | 0 |
Solubility: LogP | 6.897 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | 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 | 19 | 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 | 17 | 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 | 51.3314 |
nHD | 1 | BPOL | 32.9706 |
QED | 0.323 |
Synth | 2.138 |
Natural Product Likeliness | 1.106 |
NR-PPAR-gamma | 0.968 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -4.833 |
MDCK | 0.0000235 |
BBB | 0.178 |
PPB | 0.986543 |
VDSS | 0.539 |
FU | 0.0123417 |
CYP1A2-inh | 0.302 |
CYP1A2-sub | 0.173 |
CYP2c19-inh | 0.174 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.298 |
CYP2c9-sub | 0.987 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.057 |
CYP3a4-inh | 0.044 |
CYP3a4-sub | 0.018 |
CL | 2.829 |
T12 | 0.562 |
hERG | 0.024 |
Ames | 0.005 |
ROA | 0.014 |
SkinSen | 0.945 |
Carcinogencity | 0.112 |
EI | 0.987 |
Respiratory | 0.67 |
NR-Aromatase | 0.28 |
Antiviral | Yes |
Prediction | 0.66811 |