Chemoinformaics analysis of Isochlorogenic acid B
Molecular Weight | 516.455 | nRot | 7 |
Heavy Atom Molecular Weight | 492.263 | nRig | 23 |
Exact Molecular Weight | 516.127 | nRing | 3 |
Solubility: LogS | -1.935 | nHRing | 0 |
Solubility: LogP | 1.694 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 12 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 67.377 |
nHD | 7 | BPOL | 30.153 |
QED | 0.156 |
Synth | 4.141 |
Natural Product Likeliness | 1.642 |
NR-PPAR-gamma | 0.335 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.934 |
HIA | 0.602 |
CACO-2 | -6.386 |
MDCK | 0.0000104 |
BBB | 0.093 |
PPB | 0.983037 |
VDSS | 0.429 |
FU | 0.0232929 |
CYP1A2-inh | 0.343 |
CYP1A2-sub | 0.018 |
CYP2c19-inh | 0.096 |
CYP2c19-sub | 0.04 |
CYP2c9-inh | 0.509 |
CYP2c9-sub | 0.486 |
CYP2d6-inh | 0.062 |
CYP2d6-sub | 0.159 |
CYP3a4-inh | 0.142 |
CYP3a4-sub | 0.042 |
CL | 4.014 |
T12 | 0.929 |
hERG | 0.09 |
Ames | 0.066 |
ROA | 0.129 |
SkinSen | 0.923 |
Carcinogencity | 0.148 |
EI | 0.081 |
Respiratory | 0.053 |
NR-Aromatase | 0.848 |
Antiviral | Yes |
Prediction | 0.784746 |