Chemoinformaics analysis of Deacetoxylxanthumin


Molecular Weight 306.358 nRot 4
Heavy Atom Molecular Weight 284.182 nRig 15
Exact Molecular Weight 306.147 nRing 2
Solubility: LogS -2.444 nHRing 1
Solubility: LogP 1.583 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 44 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 47.0694
nHD 0 BPOL 28.1466
QED 0.453
Synth 4.445
Natural Product Likeliness 2.717
NR-PPAR-gamma 0.939
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.389
CACO-2 -4.638
MDCK 0.0000198
BBB 0.969
PPB 0.696015
VDSS 0.879
FU 0.282384
CYP1A2-inh 0.047
CYP1A2-sub 0.094
CYP2c19-inh 0.052
CYP2c19-sub 0.397
CYP2c9-inh 0.097
CYP2c9-sub 0.411
CYP2d6-inh 0.037
CYP2d6-sub 0.324
CYP3a4-inh 0.466
CYP3a4-sub 0.323
CL 7.706
T12 0.306
hERG 0.002
Ames 0.022
ROA 0.588
SkinSen 0.154
Carcinogencity 0.877
EI 0.186
Respiratory 0.97
NR-Aromatase 0.019
Antiviral Yes
Prediction 0.850163