Chemoinformaics analysis of Caffeic acid-phenethyl ester


Molecular Weight 284.311 nRot 5
Heavy Atom Molecular Weight 268.183 nRig 14
Exact Molecular Weight 284.105 nRing 2
Solubility: LogS -3.402 nHRing 0
Solubility: LogP 3.395 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
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 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 42.2667
nHD 2 BPOL 18.6553
QED 0.503
Synth 1.962
Natural Product Likeliness 0.621
NR-PPAR-gamma 0.937
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0.003
HIA 0.027
CACO-2 -4.846
MDCK 0.0000212
BBB 0.176
PPB 0.980586
VDSS 0.472
FU 0.0156879
CYP1A2-inh 0.982
CYP1A2-sub 0.122
CYP2c19-inh 0.952
CYP2c19-sub 0.069
CYP2c9-inh 0.87
CYP2c9-sub 0.922
CYP2d6-inh 0.943
CYP2d6-sub 0.85
CYP3a4-inh 0.576
CYP3a4-sub 0.242
CL 15.691
T12 0.924
hERG 0.104
Ames 0.594
ROA 0.152
SkinSen 0.962
Carcinogencity 0.182
EI 0.902
Respiratory 0.127
NR-Aromatase 0.61
Antiviral Yes
Prediction 0.666589