Chemoinformaics analysis of 4-HYDROXY-3,5-DIMETHOXYBENZOIC ACID


Molecular Weight 396.348 nRot 6
Heavy Atom Molecular Weight 376.188 nRig 7
Exact Molecular Weight 396.106 nRing 2
Solubility: LogS -1.975 nHRing 0
Solubility: LogP 1.212 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 10 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 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 10 No. of Arom Bond 12
nHA 8 APOL 51.4159
nHD 4 BPOL 28.7441
QED 0.76
Synth 1.726
Natural Product Likeliness 0.544
NR-PPAR-gamma 0.235
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.003
HIA 0.028
CACO-2 -5.142
MDCK 0.0000109
BBB 0.457
PPB 0.508902
VDSS 0.459
FU 0.385661
CYP1A2-inh 0.032
CYP1A2-sub 0.911
CYP2c19-inh 0.025
CYP2c19-sub 0.058
CYP2c9-inh 0.028
CYP2c9-sub 0.131
CYP2d6-inh 0.012
CYP2d6-sub 0.141
CYP3a4-inh 0.016
CYP3a4-sub 0.071
CL 7.208
T12 0.946
hERG 0.034
Ames 0.009
ROA 0.011
SkinSen 0.129
Carcinogencity 0.034
EI 0.977
Respiratory 0.044
NR-Aromatase 0.021
Antiviral Yes
Prediction 0.648514