Chemoinformaics analysis of tianshic acid
Molecular Weight | 330.465 | nRot | 15 |
Heavy Atom Molecular Weight | 296.193 | nRig | 2 |
Exact Molecular Weight | 330.241 | nRing | 0 |
Solubility: LogS | -3.011 | nHRing | 0 |
Solubility: LogP | 3.099 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 56.741 |
nHD | 4 | BPOL | 34.977 |
QED | 0.273 |
Synth | 3.415 |
Natural Product Likeliness | 1.679 |
NR-PPAR-gamma | 0.914 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.008 |
HIA | 0.9 |
CACO-2 | -5.362 |
MDCK | 0.0000519 |
BBB | 0.652 |
PPB | 0.936064 |
VDSS | 0.522 |
FU | 0.0414876 |
CYP1A2-inh | 0.07 |
CYP1A2-sub | 0.231 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.989 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.092 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.015 |
CL | 4.628 |
T12 | 0.856 |
hERG | 0.016 |
Ames | 0.015 |
ROA | 0.024 |
SkinSen | 0.235 |
Carcinogencity | 0.024 |
EI | 0.04 |
Respiratory | 0.074 |
NR-Aromatase | 0.024 |
Antiviral | Yes |
Prediction | 0.738239 |