Chemoinformaics analysis of 2,4,6-trimethyl-3-oxo-5-indanacetic acid


Molecular Weight 232.279 nRot 2
Heavy Atom Molecular Weight 216.151 nRig 12
Exact Molecular Weight 232.11 nRing 2
Solubility: LogS -3.456 nHRing 0
Solubility: LogP 2.891 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 2 APOL 36.4547
nHD 1 BPOL 17.7873
QED 0.851
Synth 3.057
Natural Product Likeliness 1.509
NR-PPAR-gamma 0.972
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.009
HIA 0.004
CACO-2 -4.68
MDCK 0.000048
BBB 0.087
PPB 0.951758
VDSS 0.207
FU 0.0170396
CYP1A2-inh 0.284
CYP1A2-sub 0.647
CYP2c19-inh 0.04
CYP2c19-sub 0.796
CYP2c9-inh 0.033
CYP2c9-sub 0.853
CYP2d6-inh 0.015
CYP2d6-sub 0.267
CYP3a4-inh 0.036
CYP3a4-sub 0.322
CL 5.09
T12 0.777
hERG 0.007
Ames 0.134
ROA 0.141
SkinSen 0.469
Carcinogencity 0.2
EI 0.101
Respiratory 0.634
NR-Aromatase 0.015
Antiviral No
Prediction 0.595513