Chemoinformaics analysis of 2,3 dihydro -1,1-dimethyl 1H indene – 4 – carboxylic acid


Molecular Weight 190.242 nRot 1
Heavy Atom Molecular Weight 176.13 nRig 11
Exact Molecular Weight 190.099 nRing 2
Solubility: LogS -3.388 nHRing 0
Solubility: LogP 3.785 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 30.9791
nHD 1 BPOL 14.9129
QED 0.739
Synth 2.209
Natural Product Likeliness 1.007
NR-PPAR-gamma 0.723
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.735
MDCK 0.0000301
BBB 0.233
PPB 0.921599
VDSS 0.237
FU 0.090123
CYP1A2-inh 0.1
CYP1A2-sub 0.745
CYP2c19-inh 0.036
CYP2c19-sub 0.092
CYP2c9-inh 0.096
CYP2c9-sub 0.223
CYP2d6-inh 0.12
CYP2d6-sub 0.12
CYP3a4-inh 0.017
CYP3a4-sub 0.099
CL 1.084
T12 0.631
hERG 0.074
Ames 0.011
ROA 0.681
SkinSen 0.091
Carcinogencity 0.05
EI 0.928
Respiratory 0.727
NR-Aromatase 0.016
Antiviral No
Prediction 0.662003