Chemoinformaics analysis of PHENOLIC-ACID-ESTERS


Molecular Weight 136.15 nRot 2
Heavy Atom Molecular Weight 128.086 nRig 7
Exact Molecular Weight 136.052 nRing 1
Solubility: LogS -0.993 nHRing 0
Solubility: LogP 1.51 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 1 APOL 20.2983
nHD 1 BPOL 8.89366
QED 0.665
Synth 1.211
Natural Product Likeliness -0.164
NR-PPAR-gamma 0.969
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.012
CACO-2 -4.793
MDCK 0.0000625
BBB 0.364
PPB 0.68385
VDSS 0.177
FU 0.216805
CYP1A2-inh 0.045
CYP1A2-sub 0.084
CYP2c19-inh 0.031
CYP2c19-sub 0.484
CYP2c9-inh 0.026
CYP2c9-sub 0.853
CYP2d6-inh 0.004
CYP2d6-sub 0.197
CYP3a4-inh 0.005
CYP3a4-sub 0.197
CL 8.405
T12 0.877
hERG 0.016
Ames 0.027
ROA 0.046
SkinSen 0.4
Carcinogencity 0.112
EI 0.991
Respiratory 0.036
NR-Aromatase 0.006
Antiviral No
Prediction 0.895946