Chemoinformaics analysis of (10E,12E)-9-HYDROPEROXYOCTADECA-10,12-DIENOIC ACID
Molecular Weight | 312.45 | nRot | 15 |
Heavy Atom Molecular Weight | 280.194 | nRig | 20 |
Exact Molecular Weight | 312.23 | nRing | 0 |
Solubility: LogS | -3.523 | nHRing | 0 |
Solubility: LogP | 2.809 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | 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 | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | 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 | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 54.6054 |
nHD | 2 | BPOL | 32.9706 |
QED | 0.428 |
Synth | 6.117 |
Natural Product Likeliness | 2.894 |
NR-PPAR-gamma | 0.592 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.031 |
Pgp-sub | 0 |
HIA | 0.017 |
CACO-2 | -4.659 |
MDCK | 0.0000269 |
BBB | 0.059 |
PPB | 0.705765 |
VDSS | 2.146 |
FU | 0.121962 |
CYP1A2-inh | 0.052 |
CYP1A2-sub | 0.505 |
CYP2c19-inh | 0.403 |
CYP2c19-sub | 0.78 |
CYP2c9-inh | 0.689 |
CYP2c9-sub | 0.035 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.106 |
CYP3a4-inh | 0.492 |
CYP3a4-sub | 0.23 |
CL | 11.897 |
T12 | 0.091 |
hERG | 0.004 |
Ames | 0.191 |
ROA | 0.924 |
SkinSen | 0.594 |
Carcinogencity | 0.283 |
EI | 0.074 |
Respiratory | 0.941 |
NR-Aromatase | 0.837 |
Antiviral | Yes |
Prediction | 0.596724 |