Chemoinformaics analysis of ADONITIC-ACID
Molecular Weight | 174.108 | nRot | 4 |
Heavy Atom Molecular Weight | 168.06 | nRig | 4 |
Exact Molecular Weight | 174.016 | nRing | 0 |
Solubility: LogS | -0.291 | nHRing | 0 |
Solubility: LogP | -0.296 | No. of Aliphatic Rings | 0 |
Acid Count | 3 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | 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 | 6 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 18.8328 |
nHD | 3 | BPOL | 8.62324 |
QED | 0.498 |
Synth | 2.613 |
Natural Product Likeliness | 1.564 |
NR-PPAR-gamma | 0.043 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.913 |
CACO-2 | -6.025 |
MDCK | 0.000141336 |
BBB | 0.037 |
PPB | 0.294323 |
VDSS | 0.397 |
FU | 0.414039 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.021 |
CYP2c19-inh | 0.035 |
CYP2c19-sub | 0.03 |
CYP2c9-inh | 0.21 |
CYP2c9-sub | 0.188 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.076 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.003 |
CL | 1.675 |
T12 | 0.941 |
hERG | 0.003 |
Ames | 0.034 |
ROA | 0.035 |
SkinSen | 0.93 |
Carcinogencity | 0.019 |
EI | 0.989 |
Respiratory | 0.168 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.857582 |