Chemoinformaics analysis of 2,3-Dimethoxyxanthen-9-one


Molecular Weight 256.257 nRot 2
Heavy Atom Molecular Weight 244.161 nRig 17
Exact Molecular Weight 256.074 nRing 3
Solubility: LogS -4.445 nHRing 1
Solubility: LogP 2.965 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 4 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 4 No. of Arom Bond 16
nHA 4 APOL 36.2595
nHD 0 BPOL 18.1145
QED 0.661
Synth 1.814
Natural Product Likeliness 0.288
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.924
Pgp-sub 0.891
HIA 0.003
CACO-2 -4.753
MDCK 0.0000366
BBB 0.344
PPB 0.824642
VDSS 0.824
FU 0.126123
CYP1A2-inh 0.889
CYP1A2-sub 0.974
CYP2c19-inh 0.852
CYP2c19-sub 0.82
CYP2c9-inh 0.498
CYP2c9-sub 0.895
CYP2d6-inh 0.247
CYP2d6-sub 0.914
CYP3a4-inh 0.257
CYP3a4-sub 0.554
CL 4.538
T12 0.481
hERG 0.161
Ames 0.811
ROA 0.239
SkinSen 0.778
Carcinogencity 0.677
EI 0.949
Respiratory 0.61
NR-Aromatase 0.663
Antiviral Yes
Prediction 0.608796