Chemoinformaics analysis of 11,13-dihydroxy-9E-tetracosenoic acid
Molecular Weight | 770.998 | nRot | 9 |
Heavy Atom Molecular Weight | 700.438 | nRig | 37 |
Exact Molecular Weight | 770.482 | nRing | 6 |
Solubility: LogS | -4.018 | nHRing | 2 |
Solubility: LogP | 5.137 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 124 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 41 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 125.572 |
nHD | 9 | BPOL | 77.1685 |
QED | 0.163 |
Synth | 3.963 |
Natural Product Likeliness | 0.965 |
NR-PPAR-gamma | 0.002 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.021 |
HIA | 0.005 |
CACO-2 | -6.028 |
MDCK | 0.0000332 |
BBB | 0.077 |
PPB | 0.485562 |
VDSS | 1.272 |
FU | 0.391128 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.989 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.98 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.8 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.974 |
CYP3a4-inh | 0.083 |
CYP3a4-sub | 0.964 |
CL | 8.353 |
T12 | 0.255 |
hERG | 0.952 |
Ames | 0.053 |
ROA | 0.183 |
SkinSen | 0.277 |
Carcinogencity | 0.01 |
EI | 0.003 |
Respiratory | 0.631 |
NR-Aromatase | 0.439 |
Antiviral | Yes |
Prediction | 0.841562 |