Chemoinformaics analysis of Iriflophenone 3-C-glucoside


Molecular Weight 408.359 nRot 4
Heavy Atom Molecular Weight 388.199 nRig 19
Exact Molecular Weight 408.106 nRing 3
Solubility: LogS -2.278 nHRing 1
Solubility: LogP 0.455 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 10 No. of Arom Bond 12
nHA 10 APOL 53.0859
nHD 8 BPOL 22.6681
QED 0.299
Synth 3.852
Natural Product Likeliness 1.786
NR-PPAR-gamma 0.272
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.498
HIA 0.894
CACO-2 -6.41
MDCK 0.0000042
BBB 0.024
PPB 0.961962
VDSS 0.706
FU 0.0488834
CYP1A2-inh 0.131
CYP1A2-sub 0.024
CYP2c19-inh 0.02
CYP2c19-sub 0.05
CYP2c9-inh 0.045
CYP2c9-sub 0.334
CYP2d6-inh 0.041
CYP2d6-sub 0.145
CYP3a4-inh 0.071
CYP3a4-sub 0.025
CL 7.023
T12 0.798
hERG 0.121
Ames 0.813
ROA 0.044
SkinSen 0.849
Carcinogencity 0.07
EI 0.36
Respiratory 0.033
NR-Aromatase 0.623
Antiviral Yes
Prediction 0.743744