Chemoinformaics analysis of 1-hydroxy-2-methyl-9,10-an-thraquinone


Molecular Weight 238.242 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 18
Exact Molecular Weight 238.063 nRing 3
Solubility: LogS -4.581 nHRing 0
Solubility: LogP 3.935 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 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 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 34.1239
nHD 1 BPOL 11.7681
QED 0.654
Synth 1.923
Natural Product Likeliness 0.796
NR-PPAR-gamma 0.946
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.146
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.787
MDCK 0.0000165
BBB 0.15
PPB 0.99932
VDSS 0.5
FU 0.00796282
CYP1A2-inh 0.945
CYP1A2-sub 0.396
CYP2c19-inh 0.499
CYP2c19-sub 0.067
CYP2c9-inh 0.582
CYP2c9-sub 0.386
CYP2d6-inh 0.229
CYP2d6-sub 0.242
CYP3a4-inh 0.432
CYP3a4-sub 0.176
CL 3.82
T12 0.068
hERG 0.015
Ames 0.875
ROA 0.382
SkinSen 0.152
Carcinogencity 0.946
EI 0.975
Respiratory 0.065
NR-Aromatase 0.642
Antiviral Yes
Prediction 0.697075