Chemoinformaics analysis of RUBIFOLIC-ACID
Molecular Weight | 472.71 | nRot | 2 |
Heavy Atom Molecular Weight | 424.326 | nRig | 27 |
Exact Molecular Weight | 472.355 | nRing | 5 |
Solubility: LogS | -4.216 | nHRing | 0 |
Solubility: LogP | 4.859 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 85.3141 |
nHD | 3 | BPOL | 49.0219 |
QED | 0.427 |
Synth | 4.849 |
Natural Product Likeliness | 3.28 |
NR-PPAR-gamma | 0.781 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.018 |
CACO-2 | -5.278 |
MDCK | 0.0000186 |
BBB | 0.852 |
PPB | 0.964519 |
VDSS | 0.707 |
FU | 0.0255242 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.369 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.927 |
CYP2c9-inh | 0.099 |
CYP2c9-sub | 0.565 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.242 |
CYP3a4-inh | 0.128 |
CYP3a4-sub | 0.33 |
CL | 3.258 |
T12 | 0.031 |
hERG | 0.001 |
Ames | 0.012 |
ROA | 0.139 |
SkinSen | 0.011 |
Carcinogencity | 0.031 |
EI | 0.075 |
Respiratory | 0.961 |
NR-Aromatase | 0.867 |
Antiviral | No |
Prediction | 0.577062 |