Chemoinformaics analysis of HOMOPROTOCATECHUIC-ACID


Molecular Weight 264.321 nRot 4
Heavy Atom Molecular Weight 244.161 nRig 10
Exact Molecular Weight 264.136 nRing 1
Solubility: LogS -3.472 nHRing 0
Solubility: LogP 2.866 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 41.5939
nHD 2 BPOL 21.8001
QED 0.62
Synth 3.96
Natural Product Likeliness 1.559
NR-PPAR-gamma 0.021
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.337
Pgp-sub 0.02
HIA 0.056
CACO-2 -4.572
MDCK 0.000019
BBB 0.062
PPB 0.751246
VDSS 1.186
FU 0.172688
CYP1A2-inh 0.133
CYP1A2-sub 0.125
CYP2c19-inh 0.267
CYP2c19-sub 0.718
CYP2c9-inh 0.041
CYP2c9-sub 0.124
CYP2d6-inh 0.049
CYP2d6-sub 0.116
CYP3a4-inh 0.02
CYP3a4-sub 0.211
CL 6.84
T12 0.177
hERG 0.004
Ames 0.929
ROA 0.761
SkinSen 0.313
Carcinogencity 0.254
EI 0.345
Respiratory 0.935
NR-Aromatase 0.044
Antiviral Yes
Prediction 0.855721