Chemoinformaics analysis of 19,19-Dimethyl_Eicosa-8,11-Dienoic acid
Molecular Weight | 336.56 | nRot | 15 |
Heavy Atom Molecular Weight | 296.24 | nRig | 3 |
Exact Molecular Weight | 336.303 | nRing | 0 |
Solubility: LogS | -6.251 | nHRing | 0 |
Solubility: LogP | 7.965 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | 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 | 65.0157 |
nHD | 1 | BPOL | 40.9963 |
QED | 0.251 |
Synth | 2.501 |
Natural Product Likeliness | 0.934 |
NR-PPAR-gamma | 0.982 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -4.677 |
MDCK | 0.0000111 |
BBB | 0.12 |
PPB | 0.995313 |
VDSS | 0.808 |
FU | 0.0166724 |
CYP1A2-inh | 0.161 |
CYP1A2-sub | 0.176 |
CYP2c19-inh | 0.205 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.3 |
CYP2c9-sub | 0.995 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.118 |
CYP3a4-inh | 0.161 |
CYP3a4-sub | 0.019 |
CL | 2.837 |
T12 | 0.443 |
hERG | 0.01 |
Ames | 0.01 |
ROA | 0.006 |
SkinSen | 0.963 |
Carcinogencity | 0.095 |
EI | 0.962 |
Respiratory | 0.797 |
NR-Aromatase | 0.332 |
Antiviral | Yes |
Prediction | 0.568357 |