Chemoinformaics analysis of 1,7-DIHYDROXY-3,6-DIMETHOXYXANTHEN-9-ONE


Molecular Weight 288.255 nRot 2
Heavy Atom Molecular Weight 276.159 nRig 17
Exact Molecular Weight 288.063 nRing 3
Solubility: LogS -3.583 nHRing 1
Solubility: LogP 2.886 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 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 6 No. of Arom Bond 16
nHA 6 APOL 37.8635
nHD 2 BPOL 18.1145
QED 0.704
Synth 2.288
Natural Product Likeliness 1.183
NR-PPAR-gamma 0.896
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.012
Pgp-sub 0.636
HIA 0.028
CACO-2 -4.92
MDCK 0.0000128
BBB 0.022
PPB 0.881589
VDSS 0.855
FU 0.139721
CYP1A2-inh 0.966
CYP1A2-sub 0.962
CYP2c19-inh 0.245
CYP2c19-sub 0.111
CYP2c9-inh 0.529
CYP2c9-sub 0.915
CYP2d6-inh 0.613
CYP2d6-sub 0.894
CYP3a4-inh 0.411
CYP3a4-sub 0.189
CL 6.088
T12 0.699
hERG 0.015
Ames 0.592
ROA 0.081
SkinSen 0.894
Carcinogencity 0.029
EI 0.959
Respiratory 0.413
NR-Aromatase 0.744
Antiviral Yes
Prediction 0.690446