Chemoinformaics analysis of Lithospermic acid
Molecular Weight | 538.461 | nRot | 8 |
Heavy Atom Molecular Weight | 516.285 | nRig | 26 |
Exact Molecular Weight | 538.111 | nRing | 4 |
Solubility: LogS | -4.093 | nHRing | 1 |
Solubility: LogP | 1.878 | No. of Aliphatic Rings | 1 |
Acid Count | 2 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 3 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 12 | No. of Arom Bond | 18 |
nHA | 10 | APOL | 69.3834 |
nHD | 7 | BPOL | 28.1466 |
QED | 0.125 |
Synth | 4.025 |
Natural Product Likeliness | 1.36 |
NR-PPAR-gamma | 0.912 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.632 |
CACO-2 | -6.483 |
MDCK | 0.00000542 |
BBB | 0.018 |
PPB | 0.975242 |
VDSS | 0.376 |
FU | 0.0353972 |
CYP1A2-inh | 0.035 |
CYP1A2-sub | 0.035 |
CYP2c19-inh | 0.054 |
CYP2c19-sub | 0.036 |
CYP2c9-inh | 0.637 |
CYP2c9-sub | 0.969 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.147 |
CYP3a4-inh | 0.059 |
CYP3a4-sub | 0.049 |
CL | 6.227 |
T12 | 0.953 |
hERG | 0.023 |
Ames | 0.019 |
ROA | 0.592 |
SkinSen | 0.937 |
Carcinogencity | 0.215 |
EI | 0.621 |
Respiratory | 0.021 |
NR-Aromatase | 0.317 |
Antiviral | Yes |
Prediction | 0.767732 |