Chemoinformaics analysis of PHYTIC-ACID
Molecular Weight | 516.719 | nRot | 3 |
Heavy Atom Molecular Weight | 468.335 | nRig | 28 |
Exact Molecular Weight | 516.345 | nRing | 5 |
Solubility: LogS | -4.24 | nHRing | 0 |
Solubility: LogP | 3.665 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | 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 | 31 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 88.5881 |
nHD | 3 | BPOL | 51.6259 |
QED | 0.345 |
Synth | 4.908 |
Natural Product Likeliness | 3.055 |
NR-PPAR-gamma | 0.952 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.01 |
Pgp-sub | 0 |
HIA | 0.024 |
CACO-2 | -5.417 |
MDCK | 0.0000198 |
BBB | 0.668 |
PPB | 0.942732 |
VDSS | 0.554 |
FU | 0.0569568 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.668 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.92 |
CYP2c9-inh | 0.055 |
CYP2c9-sub | 0.153 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.162 |
CYP3a4-inh | 0.248 |
CYP3a4-sub | 0.321 |
CL | 3.159 |
T12 | 0.075 |
hERG | 0.002 |
Ames | 0.037 |
ROA | 0.07 |
SkinSen | 0.004 |
Carcinogencity | 0.202 |
EI | 0.048 |
Respiratory | 0.923 |
NR-Aromatase | 0.733 |
Antiviral | Yes |
Prediction | 0.617451 |