Chemoinformaics analysis of Nonanoic acid
Molecular Weight | 158.241 | nRot | 7 |
Heavy Atom Molecular Weight | 140.097 | nRig | 7 |
Exact Molecular Weight | 158.131 | nRing | 0 |
Solubility: LogS | -3.657 | nHRing | 0 |
Solubility: LogP | 4.406 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 28.6363 |
nHD | 1 | BPOL | 18.9257 |
QED | 0.526 |
Synth | 3.252 |
Natural Product Likeliness | 1.803 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.074 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.414 |
MDCK | 0.0000225 |
BBB | 0.59 |
PPB | 0.951863 |
VDSS | 1.72 |
FU | 0.0636711 |
CYP1A2-inh | 0.435 |
CYP1A2-sub | 0.159 |
CYP2c19-inh | 0.316 |
CYP2c19-sub | 0.725 |
CYP2c9-inh | 0.227 |
CYP2c9-sub | 0.66 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.169 |
CYP3a4-inh | 0.08 |
CYP3a4-sub | 0.269 |
CL | 10.419 |
T12 | 0.552 |
hERG | 0.009 |
Ames | 0.002 |
ROA | 0.011 |
SkinSen | 0.939 |
Carcinogencity | 0.756 |
EI | 0.96 |
Respiratory | 0.518 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.94598 |