Chemoinformaics analysis of Phytic acid
Molecular Weight | 660.03 | nRot | 12 |
Heavy Atom Molecular Weight | 641.886 | nRig | 1 |
Exact Molecular Weight | 659.861 | nRing | 1 |
Solubility: LogS | -4.351 | nHRing | 0 |
Solubility: LogP | 4.82 | No. of Aliphatic Rings | 1 |
Acid Count | 12 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 30 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 24 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 63.0503 |
nHD | 12 | BPOL | 80.7217 |
QED | 0.399 |
Synth | 2.242 |
Natural Product Likeliness | 1.805 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.006 |
HIA | 0.003 |
CACO-2 | -4.238 |
MDCK | 0.0000184 |
BBB | 0.824 |
PPB | 0.969528 |
VDSS | 4.224 |
FU | 0.0399703 |
CYP1A2-inh | 0.968 |
CYP1A2-sub | 0.547 |
CYP2c19-inh | 0.554 |
CYP2c19-sub | 0.758 |
CYP2c9-inh | 0.367 |
CYP2c9-sub | 0.878 |
CYP2d6-inh | 0.091 |
CYP2d6-sub | 0.134 |
CYP3a4-inh | 0.054 |
CYP3a4-sub | 0.172 |
CL | 9.814 |
T12 | 0.369 |
hERG | 0.012 |
Ames | 0.005 |
ROA | 0.021 |
SkinSen | 0.72 |
Carcinogencity | 0.073 |
EI | 0.988 |
Respiratory | 0.136 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.601232 |