Chemoinformaics analysis of (Z)-BUT-2-ENEDIOIC ACID
Molecular Weight | 116.072 | nRot | 2 |
Heavy Atom Molecular Weight | 112.04 | nRig | 8 |
Exact Molecular Weight | 116.011 | nRing | 0 |
Solubility: LogS | -2.67 | nHRing | 0 |
Solubility: LogP | 2.719 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 12 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 4 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | 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 | 12.5552 |
nHD | 2 | BPOL | 5.74883 |
QED | 0.567 |
Synth | 4.28 |
Natural Product Likeliness | 2.542 |
NR-PPAR-gamma | 0.065 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.442 |
MDCK | 0.0000247 |
BBB | 0.915 |
PPB | 0.776728 |
VDSS | 1.074 |
FU | 0.373736 |
CYP1A2-inh | 0.083 |
CYP1A2-sub | 0.496 |
CYP2c19-inh | 0.052 |
CYP2c19-sub | 0.902 |
CYP2c9-inh | 0.113 |
CYP2c9-sub | 0.841 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.776 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.213 |
CL | 13.693 |
T12 | 0.276 |
hERG | 0.021 |
Ames | 0.011 |
ROA | 0.103 |
SkinSen | 0.59 |
Carcinogencity | 0.071 |
EI | 0.978 |
Respiratory | 0.89 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.90285 |