Chemoinformaics analysis of PENTANOIC ACID
Molecular Weight | 204.266 | nRot | 6 |
Heavy Atom Molecular Weight | 184.106 | nRig | 1 |
Exact Molecular Weight | 204.136 | nRing | 0 |
Solubility: LogS | -3.78 | nHRing | 0 |
Solubility: LogP | 3.774 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | 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 | 4 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 33.2439 |
nHD | 2 | BPOL | 21.8001 |
QED | 0.436 |
Synth | 1.708 |
Natural Product Likeliness | 0.358 |
NR-PPAR-gamma | 0.021 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.561 |
Pgp-sub | 0.008 |
HIA | 0.002 |
CACO-2 | -4.391 |
MDCK | 0.0000283 |
BBB | 0.899 |
PPB | 0.897062 |
VDSS | 0.548 |
FU | 0.149797 |
CYP1A2-inh | 0.981 |
CYP1A2-sub | 0.57 |
CYP2c19-inh | 0.798 |
CYP2c19-sub | 0.464 |
CYP2c9-inh | 0.538 |
CYP2c9-sub | 0.808 |
CYP2d6-inh | 0.04 |
CYP2d6-sub | 0.15 |
CYP3a4-inh | 0.116 |
CYP3a4-sub | 0.166 |
CL | 11.136 |
T12 | 0.757 |
hERG | 0.116 |
Ames | 0.006 |
ROA | 0.07 |
SkinSen | 0.887 |
Carcinogencity | 0.214 |
EI | 0.986 |
Respiratory | 0.318 |
NR-Aromatase | 0.017 |
Antiviral | No |
Prediction | 0.844756 |