Chemoinformaics analysis of 2-HYDROXYCINNAMIC ACID


Molecular Weight 164.16 nRot 2
Heavy Atom Molecular Weight 156.096 nRig 8
Exact Molecular Weight 164.047 nRing 1
Solubility: LogS -1.564 nHRing 0
Solubility: LogP 2.182 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 0.651
Synth 1.909
Natural Product Likeliness 0.579
NR-PPAR-gamma 0.578
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.008
HIA 0.011
CACO-2 -4.903
MDCK 0.0000163
BBB 0.423
PPB 0.903647
VDSS 0.276
FU 0.0622895
CYP1A2-inh 0.081
CYP1A2-sub 0.091
CYP2c19-inh 0.033
CYP2c19-sub 0.056
CYP2c9-inh 0.245
CYP2c9-sub 0.623
CYP2d6-inh 0.025
CYP2d6-sub 0.174
CYP3a4-inh 0.014
CYP3a4-sub 0.096
CL 4.228
T12 0.909
hERG 0.015
Ames 0.087
ROA 0.867
SkinSen 0.915
Carcinogencity 0.098
EI 0.99
Respiratory 0.675
NR-Aromatase 0.024
Antiviral No
Prediction 0.87193