Chemoinformaics analysis of 3-Hydroxycinnamic acid


Molecular Weight 164.16 nRot 2
Heavy Atom Molecular Weight 156.096 nRig 1
Exact Molecular Weight 164.047 nRing 1
Solubility: LogS -0.032 nHRing 0
Solubility: LogP 0.615 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 3 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 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 2 APOL 22.7703
nHD 2 BPOL 8.89366
QED 0.444
Synth 2.735
Natural Product Likeliness 1.653
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.013
HIA 0.004
CACO-2 -4.228
MDCK 0.000031
BBB 0.949
PPB 0.322086
VDSS 1.077
FU 0.802908
CYP1A2-inh 0.346
CYP1A2-sub 0.707
CYP2c19-inh 0.041
CYP2c19-sub 0.735
CYP2c9-inh 0.009
CYP2c9-sub 0.567
CYP2d6-inh 0.012
CYP2d6-sub 0.543
CYP3a4-inh 0.008
CYP3a4-sub 0.182
CL 8.544
T12 0.773
hERG 0.076
Ames 0.696
ROA 0.2
SkinSen 0.95
Carcinogencity 0.067
EI 0.994
Respiratory 0.962
NR-Aromatase 0.014
Antiviral No
Prediction 0.87293