Chemoinformaics analysis of trans-caffeic-acid


Molecular Weight 136.15 nRot 2
Heavy Atom Molecular Weight 128.086 nRig 14
Exact Molecular Weight 136.052 nRing 1
Solubility: LogS -3.745 nHRing 0
Solubility: LogP 3.838 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 0.662
Synth 2.116
Natural Product Likeliness 0.561
NR-PPAR-gamma 0.878
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.002
HIA 0.008
CACO-2 -4.924
MDCK 0.0000146
BBB 0.29
PPB 1.00573
VDSS 0.519
FU 0.00673394
CYP1A2-inh 0.984
CYP1A2-sub 0.791
CYP2c19-inh 0.823
CYP2c19-sub 0.086
CYP2c9-inh 0.802
CYP2c9-sub 0.928
CYP2d6-inh 0.851
CYP2d6-sub 0.879
CYP3a4-inh 0.801
CYP3a4-sub 0.173
CL 9.716
T12 0.696
hERG 0.088
Ames 0.843
ROA 0.663
SkinSen 0.938
Carcinogencity 0.539
EI 0.976
Respiratory 0.712
NR-Aromatase 0.657
Antiviral No
Prediction 0.895946