Chemoinformaics analysis of 3,4-DIMETHOXY-BENZOIC ACID


Molecular Weight 182.175 nRot 3
Heavy Atom Molecular Weight 172.095 nRig 7
Exact Molecular Weight 182.058 nRing 1
Solubility: LogS -2.264 nHRing 0
Solubility: LogP 1.7 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 24.9059
nHD 1 BPOL 14.3721
QED 0.767
Synth 1.347
Natural Product Likeliness -0.033
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.829
MDCK 0.0000116
BBB 0.6
PPB 0.392236
VDSS 0.311
FU 0.456172
CYP1A2-inh 0.046
CYP1A2-sub 0.907
CYP2c19-inh 0.039
CYP2c19-sub 0.062
CYP2c9-inh 0.018
CYP2c9-sub 0.259
CYP2d6-inh 0.011
CYP2d6-sub 0.14
CYP3a4-inh 0.018
CYP3a4-sub 0.111
CL 7.305
T12 0.935
hERG 0.052
Ames 0.011
ROA 0.061
SkinSen 0.112
Carcinogencity 0.053
EI 0.979
Respiratory 0.083
NR-Aromatase 0.009
Antiviral No
Prediction 0.86219