Chemoinformaics analysis of CIS-11-VACCENIC-ACID
Molecular Weight | 528.903 | nRot | 32 |
Heavy Atom Molecular Weight | 460.359 | nRig | 0 |
Exact Molecular Weight | 528.512 | nRing | 0 |
Solubility: LogS | -7.21 | nHRing | 0 |
Solubility: LogP | 11.437 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 105 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 33 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 103.66 |
nHD | 0 | BPOL | 75.1621 |
QED | 0.081 |
Synth | 2.256 |
Natural Product Likeliness | -0.049 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0 |
CACO-2 | -5.226 |
MDCK | 0.0000122 |
BBB | 0.001 |
PPB | 0.990198 |
VDSS | 1.72 |
FU | 0.00837861 |
CYP1A2-inh | 0.048 |
CYP1A2-sub | 0.104 |
CYP2c19-inh | 0.119 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.065 |
CYP2c9-sub | 0.032 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.004 |
CYP3a4-inh | 0.213 |
CYP3a4-sub | 0.02 |
CL | 6.034 |
T12 | 0.028 |
hERG | 0.54 |
Ames | 0.009 |
ROA | 0.014 |
SkinSen | 0.78 |
Carcinogencity | 0.084 |
EI | 0.888 |
Respiratory | 0.073 |
NR-Aromatase | 0.246 |
Antiviral | Yes |
Prediction | 0.552589 |