Chemoinformaics analysis of RUSCODIBENZOFURAN


Molecular Weight 254.285 nRot 1
Heavy Atom Molecular Weight 240.173 nRig 16
Exact Molecular Weight 254.094 nRing 3
Solubility: LogS -4.69 nHRing 1
Solubility: LogP 4.595 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 3 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 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 3 No. of Arom Bond 15
nHA 3 APOL 38.4611
nHD 1 BPOL 16.6489
QED 0.665
Synth 2.372
Natural Product Likeliness 0.543
NR-PPAR-gamma 0.772
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.014
Pgp-sub 0.463
HIA 0.007
CACO-2 -4.832
MDCK 0.0000199
BBB 0.028
PPB 0.953607
VDSS 0.512
FU 0.0408063
CYP1A2-inh 0.972
CYP1A2-sub 0.923
CYP2c19-inh 0.882
CYP2c19-sub 0.099
CYP2c9-inh 0.752
CYP2c9-sub 0.887
CYP2d6-inh 0.657
CYP2d6-sub 0.886
CYP3a4-inh 0.428
CYP3a4-sub 0.255
CL 6.253
T12 0.352
hERG 0.008
Ames 0.583
ROA 0.136
SkinSen 0.666
Carcinogencity 0.901
EI 0.888
Respiratory 0.499
NR-Aromatase 0.773
Antiviral Yes
Prediction 0.670142