Chemoinformaics analysis of NEOTEGOLIC-ACID
Molecular Weight | 366.63 | nRot | 21 |
Heavy Atom Molecular Weight | 320.262 | nRig | 2 |
Exact Molecular Weight | 366.35 | nRing | 0 |
Solubility: LogS | -6.598 | nHRing | 0 |
Solubility: LogP | 9.494 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | 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 | 72.3565 |
nHD | 1 | BPOL | 47.0155 |
QED | 0.163 |
Synth | 2.084 |
Natural Product Likeliness | 0.669 |
NR-PPAR-gamma | 0.972 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -5.099 |
MDCK | 0.0000149 |
BBB | 0.016 |
PPB | 0.992258 |
VDSS | 1.551 |
FU | 0.00918747 |
CYP1A2-inh | 0.158 |
CYP1A2-sub | 0.156 |
CYP2c19-inh | 0.239 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.087 |
CYP2c9-sub | 0.994 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.038 |
CYP3a4-inh | 0.102 |
CYP3a4-sub | 0.008 |
CL | 2.711 |
T12 | 0.24 |
hERG | 0.125 |
Ames | 0.004 |
ROA | 0.009 |
SkinSen | 0.965 |
Carcinogencity | 0.05 |
EI | 0.926 |
Respiratory | 0.597 |
NR-Aromatase | 0.219 |
Antiviral | No |
Prediction | 0.567116 |