Chemoinformaics analysis of 2-O-CAFFEOYLHYDROXY-CITRIC-ACID


Molecular Weight 370.266 nRot 8
Heavy Atom Molecular Weight 356.154 nRig 11
Exact Molecular Weight 370.054 nRing 1
Solubility: LogS -1.198 nHRing 0
Solubility: LogP 0.616 No. of Aliphatic Rings 0
Acid Count 3 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 11 No. of Arom Bond 6
nHA 8 APOL 43.2071
nHD 6 BPOL 19.2529
QED 0.194
Synth 3.51
Natural Product Likeliness 1.336
NR-PPAR-gamma 0.182
Lipinski Rejected
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.075
HIA 0.405
CACO-2 -6.345
MDCK 0.000179294
BBB 0.059
PPB 0.778075
VDSS 0.353
FU 0.230841
CYP1A2-inh 0.006
CYP1A2-sub 0.02
CYP2c19-inh 0.03
CYP2c19-sub 0.028
CYP2c9-inh 0.041
CYP2c9-sub 0.548
CYP2d6-inh 0.006
CYP2d6-sub 0.093
CYP3a4-inh 0.036
CYP3a4-sub 0.001
CL 1.775
T12 0.949
hERG 0.002
Ames 0.016
ROA 0.019
SkinSen 0.307
Carcinogencity 0.023
EI 0.159
Respiratory 0.043
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.612203