Chemoinformaics analysis of DEHYDRODICAFFEIC-ACID-LACTONE


Molecular Weight 354.223 nRot 2
Heavy Atom Molecular Weight 344.143 nRig 18
Exact Molecular Weight 354.022 nRing 3
Solubility: LogS -1.716 nHRing 1
Solubility: LogP 0.811 No. of Aliphatic Rings 2
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 9 APOL 38.8699
nHD 7 BPOL 14.3721
QED 0.237
Synth 4.726
Natural Product Likeliness 1.425
NR-PPAR-gamma 0.003
Lipinski Rejected
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.876
HIA 0.694
CACO-2 -6.373
MDCK 0.0000204
BBB 0.07
PPB 0.70883
VDSS 0.609
FU 0.26015
CYP1A2-inh 0.011
CYP1A2-sub 0.037
CYP2c19-inh 0.019
CYP2c19-sub 0.033
CYP2c9-inh 0.087
CYP2c9-sub 0.027
CYP2d6-inh 0
CYP2d6-sub 0.078
CYP3a4-inh 0.012
CYP3a4-sub 0.021
CL 1.39
T12 0.7
hERG 0.007
Ames 0.066
ROA 0.019
SkinSen 0.613
Carcinogencity 0.008
EI 0.028
Respiratory 0.892
NR-Aromatase 0.056
Antiviral No
Prediction 0.535999