Chemoinformaics analysis of LINOLENIC-ACID
Molecular Weight | 278.436 | nRot | 13 |
Heavy Atom Molecular Weight | 248.196 | nRig | 4 |
Exact Molecular Weight | 278.225 | nRing | 0 |
Solubility: LogS | -4.973 | nHRing | 0 |
Solubility: LogP | 6.156 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | 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 | 30 | 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 | 51.6678 |
nHD | 1 | BPOL | 30.9642 |
QED | 0.348 |
Synth | 2.589 |
Natural Product Likeliness | 1.358 |
NR-PPAR-gamma | 0.982 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.007 |
CACO-2 | -4.631 |
MDCK | 0.00000526 |
BBB | 0.295 |
PPB | 0.971188 |
VDSS | 0.594 |
FU | 0.0233636 |
CYP1A2-inh | 0.11 |
CYP1A2-sub | 0.156 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.282 |
CYP2c9-sub | 0.986 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.122 |
CYP3a4-inh | 0.122 |
CYP3a4-sub | 0.024 |
CL | 4.877 |
T12 | 0.71 |
hERG | 0.001 |
Ames | 0.113 |
ROA | 0.005 |
SkinSen | 0.965 |
Carcinogencity | 0.106 |
EI | 0.987 |
Respiratory | 0.674 |
NR-Aromatase | 0.077 |
Antiviral | Yes |
Prediction | 0.586874 |