Chemoinformaics analysis of Desmethylxanthohumol


Molecular Weight 340.375 nRot 5
Heavy Atom Molecular Weight 320.215 nRig 15
Exact Molecular Weight 340.131 nRing 2
Solubility: LogS -3.356 nHRing 0
Solubility: LogP 4.85 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 50.7459
nHD 4 BPOL 20.9321
QED 0.376
Synth 2.661
Natural Product Likeliness 1.671
NR-PPAR-gamma 0.951
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0.094
HIA 0.009
CACO-2 -5.055
MDCK 0.0000145
BBB 0.01
PPB 1.00656
VDSS 0.619
FU 0.00883958
CYP1A2-inh 0.95
CYP1A2-sub 0.132
CYP2c19-inh 0.809
CYP2c19-sub 0.056
CYP2c9-inh 0.825
CYP2c9-sub 0.863
CYP2d6-inh 0.87
CYP2d6-sub 0.541
CYP3a4-inh 0.541
CYP3a4-sub 0.154
CL 14.501
T12 0.85
hERG 0.045
Ames 0.679
ROA 0.618
SkinSen 0.952
Carcinogencity 0.533
EI 0.907
Respiratory 0.425
NR-Aromatase 0.862
Antiviral Yes
Prediction 0.724687