Chemoinformaics analysis of CAFFEIC-ACID-ETHYL-ESTER


Molecular Weight 236.267 nRot 5
Heavy Atom Molecular Weight 220.139 nRig 8
Exact Molecular Weight 236.105 nRing 1
Solubility: LogS -2.631 nHRing 0
Solubility: LogP 3.128 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 4 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 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 35.5867
nHD 2 BPOL 18.6553
QED 0.356
Synth 2.07
Natural Product Likeliness 0.848
NR-PPAR-gamma 0.904
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.034
HIA 0.013
CACO-2 -4.702
MDCK 0.0000255
BBB 0.15
PPB 0.953821
VDSS 0.368
FU 0.0568305
CYP1A2-inh 0.972
CYP1A2-sub 0.285
CYP2c19-inh 0.745
CYP2c19-sub 0.086
CYP2c9-inh 0.765
CYP2c9-sub 0.893
CYP2d6-inh 0.683
CYP2d6-sub 0.718
CYP3a4-inh 0.457
CYP3a4-sub 0.221
CL 15.627
T12 0.917
hERG 0.068
Ames 0.289
ROA 0.468
SkinSen 0.952
Carcinogencity 0.414
EI 0.919
Respiratory 0.194
NR-Aromatase 0.552
Antiviral Yes
Prediction 0.574564