Chemoinformaics analysis of CINNAMIC-ACID-ETHYL-ESTER


Molecular Weight 268.441 nRot 14
Heavy Atom Molecular Weight 236.185 nRig 2
Exact Molecular Weight 268.24 nRing 0
Solubility: LogS -5.194 nHRing 0
Solubility: LogP 6.725 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 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 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 51.3314
nHD 1 BPOL 32.9706
QED 0.323
Synth 2.021
Natural Product Likeliness 0.915
NR-PPAR-gamma 0.983
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.007
CACO-2 -4.891
MDCK 0.0000242
BBB 0.146
PPB 0.986941
VDSS 0.616
FU 0.0129714
CYP1A2-inh 0.3
CYP1A2-sub 0.186
CYP2c19-inh 0.131
CYP2c19-sub 0.076
CYP2c9-inh 0.301
CYP2c9-sub 0.989
CYP2d6-inh 0.007
CYP2d6-sub 0.075
CYP3a4-inh 0.044
CYP3a4-sub 0.018
CL 2.601
T12 0.613
hERG 0.032
Ames 0.005
ROA 0.017
SkinSen 0.948
Carcinogencity 0.092
EI 0.974
Respiratory 0.695
NR-Aromatase 0.134
Antiviral Yes
Prediction 0.66811