Chemoinformaics analysis of 1-HYDROXY-2-CARBOXY-3-METHOXYANTHRAQUINONE


Molecular Weight 298.25 nRot 2
Heavy Atom Molecular Weight 288.17 nRig 19
Exact Molecular Weight 298.048 nRing 3
Solubility: LogS -3.28 nHRing 0
Solubility: LogP 3.508 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 6 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 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 5 APOL 38.1999
nHD 2 BPOL 14.3721
QED 0.749
Synth 2.178
Natural Product Likeliness 1.081
NR-PPAR-gamma 0.931
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.282
Pgp-sub 0.001
HIA 0.104
CACO-2 -5.237
MDCK 0.00000957
BBB 0.089
PPB 0.948963
VDSS 0.442
FU 0.0170746
CYP1A2-inh 0.216
CYP1A2-sub 0.222
CYP2c19-inh 0.042
CYP2c19-sub 0.051
CYP2c9-inh 0.478
CYP2c9-sub 0.068
CYP2d6-inh 0.105
CYP2d6-sub 0.097
CYP3a4-inh 0.086
CYP3a4-sub 0.09
CL 0.936
T12 0.469
hERG 0.034
Ames 0.796
ROA 0.133
SkinSen 0.077
Carcinogencity 0.813
EI 0.139
Respiratory 0.139
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.795784