Chemoinformaics analysis of CAPROIC-ACID-BUTYL-ESTER
Molecular Weight | 158.241 | nRot | 6 |
Heavy Atom Molecular Weight | 140.097 | nRig | 1 |
Exact Molecular Weight | 158.131 | nRing | 0 |
Solubility: LogS | -3.112 | nHRing | 0 |
Solubility: LogP | 3.273 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | 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 | 2 | APOL | 28.6363 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.438 |
Synth | 1.655 |
Natural Product Likeliness | 0.11 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.182 |
Pgp-sub | 0.008 |
HIA | 0.002 |
CACO-2 | -4.33 |
MDCK | 0.0000304 |
BBB | 0.941 |
PPB | 0.838845 |
VDSS | 0.557 |
FU | 0.249985 |
CYP1A2-inh | 0.982 |
CYP1A2-sub | 0.664 |
CYP2c19-inh | 0.736 |
CYP2c19-sub | 0.486 |
CYP2c9-inh | 0.454 |
CYP2c9-sub | 0.737 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.155 |
CYP3a4-inh | 0.076 |
CYP3a4-sub | 0.182 |
CL | 11.833 |
T12 | 0.79 |
hERG | 0.072 |
Ames | 0.007 |
ROA | 0.063 |
SkinSen | 0.774 |
Carcinogencity | 0.268 |
EI | 0.985 |
Respiratory | 0.203 |
NR-Aromatase | 0.016 |
Antiviral | No |
Prediction | 0.95098 |