Chemoinformaics analysis of (+)-BOSCHNIAKINIC-ACID
Molecular Weight | 177.203 | nRot | 1 |
Heavy Atom Molecular Weight | 166.115 | nRig | 11 |
Exact Molecular Weight | 177.079 | nRing | 2 |
Solubility: LogS | -2.497 | nHRing | 1 |
Solubility: LogP | 1.705 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 26.7387 |
nHD | 1 | BPOL | 13.0433 |
QED | 0.711 |
Synth | 3.116 |
Natural Product Likeliness | 0.885 |
NR-PPAR-gamma | 0.273 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.007 |
HIA | 0.006 |
CACO-2 | -4.992 |
MDCK | 0.00000789 |
BBB | 0.721 |
PPB | 0.607227 |
VDSS | 0.757 |
FU | 0.328875 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.817 |
CYP2c19-inh | 0.046 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0.061 |
CYP2c9-sub | 0.284 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.13 |
CYP3a4-inh | 0.111 |
CYP3a4-sub | 0.143 |
CL | 2.136 |
T12 | 0.78 |
hERG | 0.06 |
Ames | 0.008 |
ROA | 0.776 |
SkinSen | 0.579 |
Carcinogencity | 0.21 |
EI | 0.189 |
Respiratory | 0.401 |
NR-Aromatase | 0.015 |
Antiviral | No |
Prediction | 0.866057 |