Chemoinformaics analysis of hydroxyCaffeic Acid


Molecular Weight 196.158 nRot 2
Heavy Atom Molecular Weight 188.094 nRig 8
Exact Molecular Weight 196.037 nRing 1
Solubility: LogS -0.67 nHRing 0
Solubility: LogP 0.143 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 5 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 5 No. of Arom Bond 6
nHA 4 APOL 24.3743
nHD 4 BPOL 8.89366
QED 0.477
Synth 2.135
Natural Product Likeliness 0.873
NR-PPAR-gamma 0.379
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.262
CACO-2 -5.526
MDCK 0.00000642
BBB 0.101
PPB 0.57128
VDSS 0.361
FU 0.373258
CYP1A2-inh 0.06
CYP1A2-sub 0.05
CYP2c19-inh 0.059
CYP2c19-sub 0.046
CYP2c9-inh 0.336
CYP2c9-sub 0.515
CYP2d6-inh 0.019
CYP2d6-sub 0.17
CYP3a4-inh 0.026
CYP3a4-sub 0.105
CL 13.824
T12 0.937
hERG 0.032
Ames 0.193
ROA 0.029
SkinSen 0.537
Carcinogencity 0.051
EI 0.942
Respiratory 0.075
NR-Aromatase 0.01
Antiviral No
Prediction 0.87729