Chemoinformaics analysis of TENUIFOLIC-ACID
Molecular Weight | 537.137 | nRot | 3 |
Heavy Atom Molecular Weight | 491.777 | nRig | 28 |
Exact Molecular Weight | 536.29 | nRing | 5 |
Solubility: LogS | -3.814 | nHRing | 0 |
Solubility: LogP | 3.788 | No. of Aliphatic Rings | 5 |
Acid Count | 2 | 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 | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 45 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 87.0977 |
nHD | 4 | BPOL | 47.3903 |
QED | 0.28 |
Synth | 5.333 |
Natural Product Likeliness | 2.722 |
NR-PPAR-gamma | 0.965 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.182 |
CACO-2 | -5.772 |
MDCK | 0.0000116 |
BBB | 0.884 |
PPB | 0.980916 |
VDSS | 0.537 |
FU | 0.029384 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.47 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.842 |
CYP2c9-inh | 0.045 |
CYP2c9-sub | 0.53 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.145 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.075 |
CL | 0.675 |
T12 | 0.057 |
hERG | 0.001 |
Ames | 0.049 |
ROA | 0.186 |
SkinSen | 0.007 |
Carcinogencity | 0.234 |
EI | 0.039 |
Respiratory | 0.964 |
NR-Aromatase | 0.398 |
Antiviral | Yes |
Prediction | 0.661002 |