Chemoinformaics analysis of 4,7-Dimethylbenzofuran


Molecular Weight 146.189 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 10
Exact Molecular Weight 146.073 nRing 2
Solubility: LogS -4.037 nHRing 1
Solubility: LogP 3.529 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 1
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 9
No. of Oxygen atom 1 No. of Arom Bond 10
nHA 1 APOL 24.1699
nHD 0 BPOL 11.7681
QED 0.556
Synth 2.139
Natural Product Likeliness 0.477
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.956
HIA 0.004
CACO-2 -4.457
MDCK 0.000032
BBB 0.369
PPB 0.946964
VDSS 1.991
FU 0.0725179
CYP1A2-inh 0.985
CYP1A2-sub 0.946
CYP2c19-inh 0.883
CYP2c19-sub 0.394
CYP2c9-inh 0.475
CYP2c9-sub 0.832
CYP2d6-inh 0.791
CYP2d6-sub 0.919
CYP3a4-inh 0.642
CYP3a4-sub 0.399
CL 12.846
T12 0.424
hERG 0.009
Ames 0.149
ROA 0.112
SkinSen 0.111
Carcinogencity 0.877
EI 0.983
Respiratory 0.782
NR-Aromatase 0.025
Antiviral No
Prediction 0.745935