Chemoinformaics analysis of lithospermic-acid
Molecular Weight | 343.511 | nRot | 0 |
Heavy Atom Molecular Weight | 310.247 | nRig | 28 |
Exact Molecular Weight | 343.251 | nRing | 7 |
Solubility: LogS | -4.063 | nHRing | 2 |
Solubility: LogP | 2.704 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 33 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 61.4482 |
nHD | 1 | BPOL | 36.5518 |
QED | 0.683 |
Synth | 6.56 |
Natural Product Likeliness | 2.963 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.944 |
MDCK | 0.0000174 |
BBB | 0.906 |
PPB | 0.56302 |
VDSS | 1.885 |
FU | 0.440143 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.528 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.913 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.074 |
CYP2d6-inh | 0.049 |
CYP2d6-sub | 0.752 |
CYP3a4-inh | 0.429 |
CYP3a4-sub | 0.349 |
CL | 9.186 |
T12 | 0.028 |
hERG | 0.028 |
Ames | 0.023 |
ROA | 0.497 |
SkinSen | 0.04 |
Carcinogencity | 0.249 |
EI | 0.026 |
Respiratory | 0.962 |
NR-Aromatase | 0.723 |
Antiviral | Yes |
Prediction | 0.534611 |