Chemoinformaics analysis of 8-hydroxyquinoline


Molecular Weight 145.161 nRot 0
Heavy Atom Molecular Weight 138.105 nRig 11
Exact Molecular Weight 145.053 nRing 2
Solubility: LogS -2.25 nHRing 1
Solubility: LogP 1.9 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 10
No. of Oxygen atom 1 No. of Arom Bond 11
nHA 2 APOL 21.5996
nHD 1 BPOL 8.16245
QED 0.614
Synth 1.756
Natural Product Likeliness -0.304
NR-PPAR-gamma 0.912
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.003
HIA 0.018
CACO-2 -4.483
MDCK 0.0000298
BBB 0.442
PPB 0.852332
VDSS 1.048
FU 0.137647
CYP1A2-inh 0.867
CYP1A2-sub 0.589
CYP2c19-inh 0.388
CYP2c19-sub 0.456
CYP2c9-inh 0.172
CYP2c9-sub 0.861
CYP2d6-inh 0.237
CYP2d6-sub 0.784
CYP3a4-inh 0.065
CYP3a4-sub 0.219
CL 10.778
T12 0.785
hERG 0.016
Ames 0.468
ROA 0.484
SkinSen 0.802
Carcinogencity 0.289
EI 0.986
Respiratory 0.942
NR-Aromatase 0.18
Antiviral No
Prediction 0.759645