Chemoinformaics analysis of 12-dien-28-oic acid
Molecular Weight | 486.693 | nRot | 2 |
Heavy Atom Molecular Weight | 440.325 | nRig | 27 |
Exact Molecular Weight | 486.335 | nRing | 5 |
Solubility: LogS | -3.727 | nHRing | 0 |
Solubility: LogP | 4.305 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 84.7825 |
nHD | 4 | BPOL | 47.0155 |
QED | 0.407 |
Synth | 5.225 |
Natural Product Likeliness | 3.286 |
NR-PPAR-gamma | 0.917 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.062 |
CACO-2 | -5.33 |
MDCK | 0.0000168 |
BBB | 0.702 |
PPB | 0.954135 |
VDSS | 0.642 |
FU | 0.0660968 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.449 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.904 |
CYP2c9-inh | 0.05 |
CYP2c9-sub | 0.428 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.117 |
CYP3a4-inh | 0.21 |
CYP3a4-sub | 0.235 |
CL | 1.563 |
T12 | 0.038 |
hERG | 0 |
Ames | 0.037 |
ROA | 0.135 |
SkinSen | 0.002 |
Carcinogencity | 0.423 |
EI | 0.022 |
Respiratory | 0.911 |
NR-Aromatase | 0.919 |
Antiviral | Yes |
Prediction | 0.625455 |