Chemoinformaics analysis of 4-hydroxy-3,5-dimethoxybenzoic-acid


Molecular Weight 320.473 nRot 5
Heavy Atom Molecular Weight 288.217 nRig 13
Exact Molecular Weight 320.235 nRing 2
Solubility: LogS -4.212 nHRing 0
Solubility: LogP 3.73 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 57.1434
nHD 2 BPOL 32.9706
QED 0.761
Synth 5.164
Natural Product Likeliness 2.895
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.586
MDCK 0.0000206
BBB 0.495
PPB 0.892962
VDSS 1.472
FU 0.0883997
CYP1A2-inh 0.047
CYP1A2-sub 0.481
CYP2c19-inh 0.024
CYP2c19-sub 0.928
CYP2c9-inh 0.122
CYP2c9-sub 0.07
CYP2d6-inh 0.005
CYP2d6-sub 0.392
CYP3a4-inh 0.065
CYP3a4-sub 0.372
CL 19.644
T12 0.128
hERG 0.019
Ames 0.066
ROA 0.265
SkinSen 0.119
Carcinogencity 0.038
EI 0.036
Respiratory 0.416
NR-Aromatase 0.036
Antiviral Yes
Prediction 0.598991