Chemoinformaics analysis of 10,13-EPOXY-11-METHYLOCTADECA-10,12-DIENOIC ACID
Molecular Weight | 308.462 | nRot | 13 |
Heavy Atom Molecular Weight | 276.206 | nRig | 6 |
Exact Molecular Weight | 308.235 | nRing | 1 |
Solubility: LogS | -5.589 | nHRing | 1 |
Solubility: LogP | 6.539 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
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 | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 3 | No. of Arom Bond | 5 |
nHA | 2 | APOL | 55.4734 |
nHD | 1 | BPOL | 34.7066 |
QED | 0.477 |
Synth | 2.327 |
Natural Product Likeliness | 0.58 |
NR-PPAR-gamma | 0.981 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.069 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.861 |
MDCK | 0.0000249 |
BBB | 0.042 |
PPB | 0.990062 |
VDSS | 1.34 |
FU | 0.00896858 |
CYP1A2-inh | 0.39 |
CYP1A2-sub | 0.592 |
CYP2c19-inh | 0.231 |
CYP2c19-sub | 0.251 |
CYP2c9-inh | 0.344 |
CYP2c9-sub | 0.989 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.555 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.045 |
CL | 2.723 |
T12 | 0.621 |
hERG | 0.014 |
Ames | 0.012 |
ROA | 0.054 |
SkinSen | 0.437 |
Carcinogencity | 0.056 |
EI | 0.084 |
Respiratory | 0.459 |
NR-Aromatase | 0.348 |
Antiviral | Yes |
Prediction | 0.609431 |