Chemoinformaics analysis of CITRIC-ACID
Molecular Weight | 192.123 | nRot | 5 |
Heavy Atom Molecular Weight | 184.059 | nRig | 3 |
Exact Molecular Weight | 192.027 | nRing | 0 |
Solubility: LogS | -0.155 | nHRing | 0 |
Solubility: LogP | -0.577 | No. of Aliphatic Rings | 0 |
Acid Count | 3 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 20.9683 |
nHD | 4 | BPOL | 10.6297 |
QED | 0.427 |
Synth | 2.452 |
Natural Product Likeliness | 1.055 |
NR-PPAR-gamma | 0.043 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.041 |
HIA | 0.398 |
CACO-2 | -6.1 |
MDCK | 0.00388633 |
BBB | 0.067 |
PPB | 0.173243 |
VDSS | 0.379 |
FU | 0.698208 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.026 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.034 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.096 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.076 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.002 |
CL | 1.287 |
T12 | 0.812 |
hERG | 0.002 |
Ames | 0.024 |
ROA | 0.001 |
SkinSen | 0.229 |
Carcinogencity | 0.009 |
EI | 0.978 |
Respiratory | 0.018 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.883645 |