Chemoinformaics analysis of Iriflophenone Glucoside


Molecular Weight 408.359 nRot 4
Heavy Atom Molecular Weight 388.199 nRig 19
Exact Molecular Weight 408.106 nRing 3
Solubility: LogS -2.777 nHRing 1
Solubility: LogP -0.22 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 0.85
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.068
HIA 0.908
CACO-2 -6.297
MDCK 0.00000508
BBB 0.092
PPB 0.952067
VDSS 0.802
FU 0.0776291
CYP1A2-inh 0.043
CYP1A2-sub 0.027
CYP2c19-inh 0.014
CYP2c19-sub 0.051
CYP2c9-inh 0.009
CYP2c9-sub 0.357
CYP2d6-inh 0.016
CYP2d6-sub 0.153
CYP3a4-inh 0.044
CYP3a4-sub 0.025
CL 6.009
T12 0.551
hERG 0.046
Ames 0.776
ROA 0.084
SkinSen 0.23
Carcinogencity 0.065
EI 0.027
Respiratory 0.025
NR-Aromatase 0.799
Antiviral Yes
Prediction 0.743744