Chemoinformaics analysis of 2,3-Dimethylbenzoic acid


Molecular Weight 150.177 nRot 1
Heavy Atom Molecular Weight 140.097 nRig 7
Exact Molecular Weight 150.068 nRing 1
Solubility: LogS -2.485 nHRing 0
Solubility: LogP 2.82 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 2 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 2 No. of Arom Bond 6
nHA 1 APOL 23.3019
nHD 1 BPOL 10.9001
QED 0.664
Synth 1.49
Natural Product Likeliness -0.696
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.061
HIA 0.004
CACO-2 -4.646
MDCK 0.000024
BBB 0.27
PPB 0.803847
VDSS 0.33
FU 0.130312
CYP1A2-inh 0.186
CYP1A2-sub 0.741
CYP2c19-inh 0.056
CYP2c19-sub 0.066
CYP2c9-inh 0.072
CYP2c9-sub 0.214
CYP2d6-inh 0.028
CYP2d6-sub 0.129
CYP3a4-inh 0.029
CYP3a4-sub 0.149
CL 3.371
T12 0.853
hERG 0.038
Ames 0.012
ROA 0.69
SkinSen 0.212
Carcinogencity 0.041
EI 0.996
Respiratory 0.046
NR-Aromatase 0.004
Antiviral No
Prediction 0.848647