Chemoinformaics analysis of PELARGONIC ACID
Molecular Weight | 158.241 | nRot | 7 |
Heavy Atom Molecular Weight | 140.097 | nRig | 1 |
Exact Molecular Weight | 158.131 | nRing | 0 |
Solubility: LogS | -2.709 | nHRing | 0 |
Solubility: LogP | 3.366 | 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 | 0.578 |
Synth | 1.508 |
Natural Product Likeliness | 0.63 |
NR-PPAR-gamma | 0.922 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.026 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.823 |
MDCK | 0.0000321 |
BBB | 0.839 |
PPB | 0.926681 |
VDSS | 0.253 |
FU | 0.0806977 |
CYP1A2-inh | 0.069 |
CYP1A2-sub | 0.484 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.68 |
CYP2c9-inh | 0.065 |
CYP2c9-sub | 0.971 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.138 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.038 |
CL | 3.242 |
T12 | 0.799 |
hERG | 0.017 |
Ames | 0.006 |
ROA | 0.088 |
SkinSen | 0.355 |
Carcinogencity | 0.148 |
EI | 0.989 |
Respiratory | 0.384 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.94598 |