Chemoinformaics analysis of CICERITOL
Molecular Weight | 518.465 | nRot | 7 |
Heavy Atom Molecular Weight | 484.193 | nRig | 18 |
Exact Molecular Weight | 518.185 | nRing | 3 |
Solubility: LogS | 0.322 | nHRing | 2 |
Solubility: LogP | -4.137 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 16 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 67.233 |
nHD | 11 | BPOL | 42.789 |
QED | 0.149 |
Synth | 4.895 |
Natural Product Likeliness | 1.747 |
NR-PPAR-gamma | 0.008 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.946 |
HIA | 0.999 |
CACO-2 | -6.211 |
MDCK | 0.000561288 |
BBB | 0.438 |
PPB | 0.105914 |
VDSS | 0.186 |
FU | 0.581209 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.007 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.055 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.066 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0 |
CL | 0.869 |
T12 | 0.352 |
hERG | 0.082 |
Ames | 0.089 |
ROA | 0.095 |
SkinSen | 0.004 |
Carcinogencity | 0.007 |
EI | 0.004 |
Respiratory | 0.009 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.805831 |