Chemoinformaics analysis of ILICIC-ACID
Molecular Weight | 718.925 | nRot | 6 |
Heavy Atom Molecular Weight | 656.429 | nRig | 35 |
Exact Molecular Weight | 718.429 | nRing | 6 |
Solubility: LogS | -4.115 | nHRing | 1 |
Solubility: LogP | 3.666 | No. of Aliphatic Rings | 6 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 113 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 62 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 40 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 116.963 |
nHD | 4 | BPOL | 71.7468 |
QED | 0.211 |
Synth | 5.763 |
Natural Product Likeliness | 2.888 |
NR-PPAR-gamma | 0.883 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.727 |
Pgp-sub | 0.008 |
HIA | 0.933 |
CACO-2 | -5.428 |
MDCK | 0.0000386 |
BBB | 0.558 |
PPB | 0.847382 |
VDSS | 0.844 |
FU | 0.119705 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.271 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.668 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.066 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.06 |
CYP3a4-inh | 0.115 |
CYP3a4-sub | 0.312 |
CL | 1.362 |
T12 | 0.033 |
hERG | 0.004 |
Ames | 0.037 |
ROA | 0.341 |
SkinSen | 0.005 |
Carcinogencity | 0.045 |
EI | 0.006 |
Respiratory | 0.917 |
NR-Aromatase | 0.762 |
Antiviral | Yes |
Prediction | 0.870063 |