Chemoinformaics analysis of 2,3,4-TRIHYDROXY-BENZOIC ACID


Molecular Weight 170.12 nRot 1
Heavy Atom Molecular Weight 164.072 nRig 7
Exact Molecular Weight 170.022 nRing 1
Solubility: LogS -1.271 nHRing 0
Solubility: LogP 1.079 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 19.7008
nHD 4 BPOL 6.88724
QED 0.46
Synth 2.081
Natural Product Likeliness 0.962
NR-PPAR-gamma 0.538
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.215
CACO-2 -5.739
MDCK 0.0000043
BBB 0.082
PPB 0.812854
VDSS 0.384
FU 0.177645
CYP1A2-inh 0.018
CYP1A2-sub 0.068
CYP2c19-inh 0.026
CYP2c19-sub 0.044
CYP2c9-inh 0.163
CYP2c9-sub 0.077
CYP2d6-inh 0.009
CYP2d6-sub 0.125
CYP3a4-inh 0.024
CYP3a4-sub 0.023
CL 9.767
T12 0.95
hERG 0.017
Ames 0.03
ROA 0.152
SkinSen 0.857
Carcinogencity 0.049
EI 0.895
Respiratory 0.822
NR-Aromatase 0.005
Antiviral No
Prediction 0.859715