Chemoinformaics analysis of 7-(2,3-Dihydroxy-3-methylbutoxy)-4-methoxyfuro[2,3-b]quinoline


Molecular Weight 317.341 nRot 5
Heavy Atom Molecular Weight 298.189 nRig 15
Exact Molecular Weight 317.126 nRing 3
Solubility: LogS -3.297 nHRing 2
Solubility: LogP 2.643 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 5 No. of Arom Bond 15
nHA 6 APOL 46.1691
nHD 2 BPOL 25.4089
QED 0.752
Synth 3.211
Natural Product Likeliness 1.135
NR-PPAR-gamma 0.774
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.01
HIA 0.024
CACO-2 -4.919
MDCK 0.0000192
BBB 0.63
PPB 0.933737
VDSS 0.489
FU 0.0482132
CYP1A2-inh 0.903
CYP1A2-sub 0.659
CYP2c19-inh 0.139
CYP2c19-sub 0.538
CYP2c9-inh 0.399
CYP2c9-sub 0.747
CYP2d6-inh 0.432
CYP2d6-sub 0.773
CYP3a4-inh 0.122
CYP3a4-sub 0.339
CL 11.494
T12 0.287
hERG 0.079
Ames 0.149
ROA 0.093
SkinSen 0.114
Carcinogencity 0.783
EI 0.015
Respiratory 0.772
NR-Aromatase 0.5
Antiviral Yes
Prediction 0.814435