Chemoinformaics analysis of Ceanothic-Acid
Molecular Weight | 486.693 | nRot | 3 |
Heavy Atom Molecular Weight | 440.325 | nRig | 27 |
Exact Molecular Weight | 486.335 | nRing | 5 |
Solubility: LogS | -3.965 | nHRing | 0 |
Solubility: LogP | 4.673 | No. of Aliphatic Rings | 5 |
Acid Count | 2 | 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 | 5 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 84.7825 |
nHD | 3 | BPOL | 47.8835 |
QED | 0.425 |
Synth | 4.978 |
Natural Product Likeliness | 2.84 |
NR-PPAR-gamma | 0.799 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.053 |
CACO-2 | -5.623 |
MDCK | 0.0000188 |
BBB | 0.977 |
PPB | 0.944135 |
VDSS | 0.478 |
FU | 0.0391121 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.487 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.893 |
CYP2c9-inh | 0.073 |
CYP2c9-sub | 0.678 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.148 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.067 |
CL | 1.433 |
T12 | 0.033 |
hERG | 0.005 |
Ames | 0.004 |
ROA | 0.286 |
SkinSen | 0.015 |
Carcinogencity | 0.011 |
EI | 0.016 |
Respiratory | 0.91 |
NR-Aromatase | 0.148 |
Antiviral | Yes |
Prediction | 0.631506 |