Chemoinformaics analysis of 2-CARBOXY-D-ARABINITOL
Molecular Weight | 196.155 | nRot | 5 |
Heavy Atom Molecular Weight | 184.059 | nRig | 1 |
Exact Molecular Weight | 196.058 | nRing | 0 |
Solubility: LogS | -0.147 | nHRing | 0 |
Solubility: LogP | -2.285 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | 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 | 12 | 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 | 6 | APOL | 23.6355 |
nHD | 6 | BPOL | 12.9065 |
QED | 0.268 |
Synth | 3.985 |
Natural Product Likeliness | 1.605 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.026 |
HIA | 0.85 |
CACO-2 | -6.126 |
MDCK | 0.0118906 |
BBB | 0.739 |
PPB | 0.103823 |
VDSS | 0.325 |
FU | 0.797862 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.035 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.072 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.111 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.008 |
CL | 1.636 |
T12 | 0.794 |
hERG | 0.082 |
Ames | 0.028 |
ROA | 0.005 |
SkinSen | 0.028 |
Carcinogencity | 0.003 |
EI | 0.059 |
Respiratory | 0.009 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.879063 |