Chemoinformaics analysis of 2,3-Diphenylbenzofuran


Molecular Weight 270.331 nRot 2
Heavy Atom Molecular Weight 256.219 nRig 22
Exact Molecular Weight 270.104 nRing 4
Solubility: LogS -6.542 nHRing 1
Solubility: LogP 5.651 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 3
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 21
No. of Oxygen atom 1 No. of Arom Bond 22
nHA 1 APOL 43.5371
nHD 0 BPOL 15.7809
QED 0.451
Synth 1.657
Natural Product Likeliness 0.192
NR-PPAR-gamma 0.889
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.969
Pgp-sub 0.211
HIA 0.004
CACO-2 -4.741
MDCK 0.0000177
BBB 0.057
PPB 0.992901
VDSS 0.733
FU 0.00669487
CYP1A2-inh 0.991
CYP1A2-sub 0.177
CYP2c19-inh 0.834
CYP2c19-sub 0.063
CYP2c9-inh 0.509
CYP2c9-sub 0.867
CYP2d6-inh 0.041
CYP2d6-sub 0.402
CYP3a4-inh 0.159
CYP3a4-sub 0.196
CL 6.876
T12 0.057
hERG 0.016
Ames 0.505
ROA 0.084
SkinSen 0.185
Carcinogencity 0.695
EI 0.943
Respiratory 0.033
NR-Aromatase 0.893
Antiviral No
Prediction 0.58577