Chemoinformaics analysis of 3,4-Dihydroxybenzoic acid


Molecular Weight 154.121 nRot 1
Heavy Atom Molecular Weight 148.073 nRig 19
Exact Molecular Weight 154.027 nRing 1
Solubility: LogS -3.937 nHRing 0
Solubility: LogP 4.408 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 4 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 4 No. of Arom Bond 6
nHA 3 APOL 18.8988
nHD 3 BPOL 6.88724
QED 0.747
Synth 3.251
Natural Product Likeliness 2.139
NR-PPAR-gamma 0.906
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0.033
HIA 0.021
CACO-2 -4.741
MDCK 0.0000118
BBB 0.018
PPB 0.936057
VDSS 0.708
FU 0.0792679
CYP1A2-inh 0.614
CYP1A2-sub 0.937
CYP2c19-inh 0.962
CYP2c19-sub 0.461
CYP2c9-inh 0.916
CYP2c9-sub 0.951
CYP2d6-inh 0.865
CYP2d6-sub 0.806
CYP3a4-inh 0.815
CYP3a4-sub 0.339
CL 14.177
T12 0.482
hERG 0.06
Ames 0.047
ROA 0.684
SkinSen 0.858
Carcinogencity 0.097
EI 0.244
Respiratory 0.927
NR-Aromatase 0.615
Antiviral No
Prediction 0.803835