Chemoinformaics analysis of 1-Hydroxy-3,7-dimethoxyxanthone


Molecular Weight 272.256 nRot 2
Heavy Atom Molecular Weight 260.16 nRig 17
Exact Molecular Weight 272.068 nRing 3
Solubility: LogS -3.848 nHRing 1
Solubility: LogP 3.413 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 5 No. of Arom Bond 16
nHA 5 APOL 37.0615
nHD 1 BPOL 18.1145
QED 0.726
Synth 2.08
Natural Product Likeliness 0.831
NR-PPAR-gamma 0.837
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.106
Pgp-sub 0.042
HIA 0.007
CACO-2 -4.819
MDCK 0.0000273
BBB 0.053
PPB 0.885957
VDSS 0.866
FU 0.109605
CYP1A2-inh 0.978
CYP1A2-sub 0.959
CYP2c19-inh 0.825
CYP2c19-sub 0.302
CYP2c9-inh 0.656
CYP2c9-sub 0.946
CYP2d6-inh 0.76
CYP2d6-sub 0.928
CYP3a4-inh 0.626
CYP3a4-sub 0.216
CL 3.706
T12 0.345
hERG 0.03
Ames 0.704
ROA 0.096
SkinSen 0.804
Carcinogencity 0.079
EI 0.979
Respiratory 0.511
NR-Aromatase 0.555
Antiviral Yes
Prediction 0.715144