Chemoinformaics analysis of Blancoic acid
Molecular Weight | 416.514 | nRot | 7 |
Heavy Atom Molecular Weight | 384.258 | nRig | 18 |
Exact Molecular Weight | 416.22 | nRing | 3 |
Solubility: LogS | -3.153 | nHRing | 2 |
Solubility: LogP | 6.292 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 66.2294 |
nHD | 2 | BPOL | 37.3106 |
QED | 0.585 |
Synth | 4.175 |
Natural Product Likeliness | 2.615 |
NR-PPAR-gamma | 0.942 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0 |
HIA | 0.015 |
CACO-2 | -4.721 |
MDCK | 0.0000166 |
BBB | 0.03 |
PPB | 1.00952 |
VDSS | 0.163 |
FU | 0.00832382 |
CYP1A2-inh | 0.203 |
CYP1A2-sub | 0.77 |
CYP2c19-inh | 0.077 |
CYP2c19-sub | 0.869 |
CYP2c9-inh | 0.692 |
CYP2c9-sub | 0.963 |
CYP2d6-inh | 0.693 |
CYP2d6-sub | 0.214 |
CYP3a4-inh | 0.529 |
CYP3a4-sub | 0.476 |
CL | 0.887 |
T12 | 0.214 |
hERG | 0.008 |
Ames | 0.01 |
ROA | 0.933 |
SkinSen | 0.431 |
Carcinogencity | 0.652 |
EI | 0.019 |
Respiratory | 0.525 |
NR-Aromatase | 0.475 |
Antiviral | Yes |
Prediction | 0.691308 |