Chemoinformaics analysis of 2,5-DIMETHOXYBENZOIC-ACID


Molecular Weight 182.175 nRot 3
Heavy Atom Molecular Weight 172.095 nRig 7
Exact Molecular Weight 182.058 nRing 1
Solubility: LogS -1.875 nHRing 0
Solubility: LogP 1.745 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 1.457
Natural Product Likeliness -0.249
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.853
MDCK 0.00000997
BBB 0.509
PPB 0.570243
VDSS 0.316
FU 0.299335
CYP1A2-inh 0.072
CYP1A2-sub 0.887
CYP2c19-inh 0.053
CYP2c19-sub 0.094
CYP2c9-inh 0.056
CYP2c9-sub 0.443
CYP2d6-inh 0.02
CYP2d6-sub 0.211
CYP3a4-inh 0.015
CYP3a4-sub 0.142
CL 7.488
T12 0.885
hERG 0.078
Ames 0.008
ROA 0.378
SkinSen 0.112
Carcinogencity 0.076
EI 0.984
Respiratory 0.218
NR-Aromatase 0.007
Antiviral No
Prediction 0.86089