Chemoinformaics analysis of NEODECANOIC-ACID
Molecular Weight | 172.268 | nRot | 5 |
Heavy Atom Molecular Weight | 152.108 | nRig | 1 |
Exact Molecular Weight | 172.146 | nRing | 0 |
Solubility: LogS | -3.151 | nHRing | 0 |
Solubility: LogP | 3.614 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 31.6399 |
nHD | 1 | BPOL | 20.9321 |
QED | 0.647 |
Synth | 1.911 |
Natural Product Likeliness | 0.468 |
NR-PPAR-gamma | 0.844 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.622 |
MDCK | 0.0000227 |
BBB | 0.873 |
PPB | 0.931238 |
VDSS | 0.264 |
FU | 0.112395 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.409 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.78 |
CYP2c9-inh | 0.052 |
CYP2c9-sub | 0.983 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.343 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.054 |
CL | 3.813 |
T12 | 0.801 |
hERG | 0.013 |
Ames | 0.007 |
ROA | 0.063 |
SkinSen | 0.292 |
Carcinogencity | 0.088 |
EI | 0.985 |
Respiratory | 0.187 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.893474 |