Chemoinformaics analysis of Quindoline Antimicrobial


Molecular Weight 218.259 nRot 0
Heavy Atom Molecular Weight 208.179 nRig 20
Exact Molecular Weight 218.084 nRing 4
Solubility: LogS -4.773 nHRing 2
Solubility: LogP 3.812 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 17
No. of Oxygen atom 0 No. of Arom Bond 20
nHA 1 APOL 33.9179
nHD 1 BPOL 11.7421
QED 0.477
Synth 1.854
Natural Product Likeliness -0.241
NR-PPAR-gamma 0.954
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.051
Pgp-sub 0.056
HIA 0.006
CACO-2 -4.969
MDCK 0.0000162
BBB 0.755
PPB 0.973771
VDSS 1.154
FU 0.0150596
CYP1A2-inh 0.995
CYP1A2-sub 0.404
CYP2c19-inh 0.608
CYP2c19-sub 0.114
CYP2c9-inh 0.487
CYP2c9-sub 0.85
CYP2d6-inh 0.761
CYP2d6-sub 0.888
CYP3a4-inh 0.558
CYP3a4-sub 0.195
CL 3.885
T12 0.331
hERG 0.068
Ames 0.875
ROA 0.181
SkinSen 0.918
Carcinogencity 0.815
EI 0.986
Respiratory 0.927
NR-Aromatase 0.743
Antiviral No
Prediction 0.602631