Chemoinformaics analysis of dioxindole-3-acetic acid


Molecular Weight 293.395 nRot 4
Heavy Atom Molecular Weight 274.243 nRig 12
Exact Molecular Weight 293.108 nRing 2
Solubility: LogS -4.874 nHRing 1
Solubility: LogP 2.816 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 45.8871
nHD 1 BPOL 40.2789
QED 0.683
Synth 3.332
Natural Product Likeliness 0.303
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.005
HIA 0.021
CACO-2 -5.003
MDCK 0.0000203
BBB 0.943
PPB 0.979203
VDSS 0.905
FU 0.0308786
CYP1A2-inh 0.19
CYP1A2-sub 0.935
CYP2c19-inh 0.149
CYP2c19-sub 0.918
CYP2c9-inh 0.077
CYP2c9-sub 0.151
CYP2d6-inh 0.013
CYP2d6-sub 0.523
CYP3a4-inh 0.069
CYP3a4-sub 0.92
CL 2.757
T12 0.716
hERG 0.016
Ames 0.196
ROA 0.084
SkinSen 0.156
Carcinogencity 0.765
EI 0.016
Respiratory 0.547
NR-Aromatase 0.027
Antiviral Yes
Prediction 0.788876