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Chemoinformaics analysis of 4-hydroxycinnamic-acid


Physiochemical Properties
Molecular Weight 652.788 nRot 5
Heavy Atom Molecular Weight 608.436 nRig 42
Exact Molecular Weight 652.315 nRing 8
Solubility: LogS -4.885 nHRing 4
Solubility: LogP 5.756 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 92 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 48 No. of Aromatic Carbocycles 4
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 8 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 7 No. of Arom Bond 24
nHA 9 APOL 102.283
nHD 0 BPOL 59.7131
Medicinal Chemistry Properties
QED 0.223
Synth 5.983
Natural Product Likeliness 1.665
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.79
HIA 0.01
CACO-2 -5.464
Distribution
MDCK 0.0000251
BBB 0.183
PPB 0.656444
VDSS 0.811
Metabolism
FU 0.248423
CYP1A2-inh 0.029
CYP1A2-sub 0.97
CYP2c19-inh 0.056
CYP2c19-sub 0.982
CYP2c9-inh 0.023
CYP2c9-sub 0.687
CYP2d6-inh 0.003
CYP2d6-sub 0.96
CYP3a4-inh 0.107
CYP3a4-sub 0.966
Excretion
CL 8.377
T12 0.184
Toxicity
hERG 0.988
Ames 0.075
ROA 0.48
SkinSen 0.9
Carcinogencity 0.024
EI 0.003
Respiratory 0.525
NR-Aromatase 0.323
Antiviral Prediction
Antiviral Yes
Prediction 0.941881
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