Chemoinformaics analysis of Furoquinolines( Dictamine)


Molecular Weight 199.209 nRot 1
Heavy Atom Molecular Weight 190.137 nRig 15
Exact Molecular Weight 199.063 nRing 3
Solubility: LogS -3.785 nHRing 2
Solubility: LogP 3.026 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 2 No. of Arom Bond 15
nHA 3 APOL 28.7451
nHD 0 BPOL 13.6409
QED 0.604
Synth 2.272
Natural Product Likeliness 0.66
NR-PPAR-gamma 0.71
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.757
MDCK 0.0000349
BBB 0.783
PPB 0.956828
VDSS 0.618
FU 0.0404483
CYP1A2-inh 0.995
CYP1A2-sub 0.908
CYP2c19-inh 0.879
CYP2c19-sub 0.285
CYP2c9-inh 0.489
CYP2c9-sub 0.819
CYP2d6-inh 0.699
CYP2d6-sub 0.868
CYP3a4-inh 0.598
CYP3a4-sub 0.293
CL 8.513
T12 0.364
hERG 0.089
Ames 0.794
ROA 0.506
SkinSen 0.181
Carcinogencity 0.826
EI 0.249
Respiratory 0.937
NR-Aromatase 0.49
Antiviral No
Prediction 0.625988