Chemoinformaics analysis of 4-Hydroxy-7-methyl-1-indanone


Molecular Weight 162.188 nRot 0
Heavy Atom Molecular Weight 152.108 nRig 11
Exact Molecular Weight 162.068 nRing 2
Solubility: LogS -2.474 nHRing 0
Solubility: LogP 2.158 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 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 10 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 2 APOL 24.9719
nHD 1 BPOL 10.9001
QED 0.631
Synth 2.338
Natural Product Likeliness 1.266
NR-PPAR-gamma 0.776
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.004
HIA 0.008
CACO-2 -4.615
MDCK 0.0000219
BBB 0.965
PPB 0.598239
VDSS 1.116
FU 0.356239
CYP1A2-inh 0.902
CYP1A2-sub 0.926
CYP2c19-inh 0.361
CYP2c19-sub 0.264
CYP2c9-inh 0.228
CYP2c9-sub 0.815
CYP2d6-inh 0.42
CYP2d6-sub 0.863
CYP3a4-inh 0.165
CYP3a4-sub 0.249
CL 11.416
T12 0.713
hERG 0.024
Ames 0.759
ROA 0.839
SkinSen 0.633
Carcinogencity 0.849
EI 0.967
Respiratory 0.747
NR-Aromatase 0.041
Antiviral No
Prediction 0.875222