Chemoinformaics analysis of 5-O-Caffeoylshikimic acid
Molecular Weight | 336.296 | nRot | 4 |
Heavy Atom Molecular Weight | 320.168 | nRig | 16 |
Exact Molecular Weight | 336.085 | nRing | 2 |
Solubility: LogS | -1.221 | nHRing | 0 |
Solubility: LogP | 0.661 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 43.8047 |
nHD | 5 | BPOL | 19.5233 |
QED | 0.353 |
Synth | 3.714 |
Natural Product Likeliness | 1.683 |
NR-PPAR-gamma | 0.679 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.158 |
HIA | 0.354 |
CACO-2 | -5.955 |
MDCK | 0.0000206 |
BBB | 0.35 |
PPB | 0.766903 |
VDSS | 0.316 |
FU | 0.194534 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.027 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.901 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.162 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.032 |
CL | 13.624 |
T12 | 0.965 |
hERG | 0.013 |
Ames | 0.013 |
ROA | 0.172 |
SkinSen | 0.139 |
Carcinogencity | 0.224 |
EI | 0.038 |
Respiratory | 0.07 |
NR-Aromatase | 0.019 |
Antiviral | Yes |
Prediction | 0.751914 |