Chemoinformaics analysis of CAPRYLLIC-ACID
Molecular Weight | 332.44 | nRot | 2 |
Heavy Atom Molecular Weight | 304.216 | nRig | 17 |
Exact Molecular Weight | 332.199 | nRing | 3 |
Solubility: LogS | -4.032 | nHRing | 0 |
Solubility: LogP | 4.251 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 55.2782 |
nHD | 3 | BPOL | 28.9578 |
QED | 0.705 |
Synth | 3.768 |
Natural Product Likeliness | 2.171 |
NR-PPAR-gamma | 0.98 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.001 |
HIA | 0.011 |
CACO-2 | -4.898 |
MDCK | 0.0000209 |
BBB | 0.183 |
PPB | 0.996348 |
VDSS | 0.472 |
FU | 0.0138239 |
CYP1A2-inh | 0.05 |
CYP1A2-sub | 0.794 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.86 |
CYP2c9-inh | 0.339 |
CYP2c9-sub | 0.885 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.241 |
CYP3a4-inh | 0.05 |
CYP3a4-sub | 0.137 |
CL | 0.601 |
T12 | 0.501 |
hERG | 0.002 |
Ames | 0.022 |
ROA | 0.124 |
SkinSen | 0.45 |
Carcinogencity | 0.04 |
EI | 0.851 |
Respiratory | 0.714 |
NR-Aromatase | 0.647 |
Antiviral | No |
Prediction | 0.727999 |