Chemoinformaics analysis of ALPHA-FURANCARBONIC-ACID
Molecular Weight | 566.639 | nRot | 23 |
Heavy Atom Molecular Weight | 521.279 | nRig | 2 |
Exact Molecular Weight | 566.321 | nRing | 0 |
Solubility: LogS | -6.935 | nHRing | 0 |
Solubility: LogP | 9.888 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 45 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | 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 | 4 | APOL | 82.2027 |
nHD | 0 | BPOL | 58.1433 |
QED | 0.07 |
Synth | 3.173 |
Natural Product Likeliness | 0.091 |
NR-PPAR-gamma | 0.185 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.147 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -5.052 |
MDCK | 0.00000434 |
BBB | 0.009 |
PPB | 1.00582 |
VDSS | 2.807 |
FU | 0.00472481 |
CYP1A2-inh | 0.041 |
CYP1A2-sub | 0.211 |
CYP2c19-inh | 0.276 |
CYP2c19-sub | 0.176 |
CYP2c9-inh | 0.132 |
CYP2c9-sub | 0.972 |
CYP2d6-inh | 0.043 |
CYP2d6-sub | 0.034 |
CYP3a4-inh | 0.327 |
CYP3a4-sub | 0.087 |
CL | 4.941 |
T12 | 0.01 |
hERG | 0.251 |
Ames | 0.008 |
ROA | 0.044 |
SkinSen | 0.921 |
Carcinogencity | 0.042 |
EI | 0.877 |
Respiratory | 0.885 |
NR-Aromatase | 0.092 |
Antiviral | Yes |
Prediction | 0.866922 |