Chemoinformaics analysis of 4-Methyldibenzofuran


Molecular Weight 182.222 nRot 0
Heavy Atom Molecular Weight 172.142 nRig 15
Exact Molecular Weight 182.073 nRing 3
Solubility: LogS -5.622 nHRing 1
Solubility: LogP 4.305 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 2
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 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 1 No. of Arom Bond 15
nHA 1 APOL 29.1799
nHD 0 BPOL 11.7681
QED 0.514
Synth 1.704
Natural Product Likeliness -0.252
NR-PPAR-gamma 0.039
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.023
Pgp-sub 0.947
HIA 0.003
CACO-2 -4.685
MDCK 0.0000229
BBB 0.176
PPB 0.961157
VDSS 0.836
FU 0.0408638
CYP1A2-inh 0.992
CYP1A2-sub 0.834
CYP2c19-inh 0.887
CYP2c19-sub 0.352
CYP2c9-inh 0.546
CYP2c9-sub 0.894
CYP2d6-inh 0.59
CYP2d6-sub 0.921
CYP3a4-inh 0.53
CYP3a4-sub 0.256
CL 9.319
T12 0.166
hERG 0.005
Ames 0.546
ROA 0.15
SkinSen 0.61
Carcinogencity 0.861
EI 0.97
Respiratory 0.512
NR-Aromatase 0.226
Antiviral No
Prediction 0.606617