Chemoinformaics analysis of 3,8-DIHYDROXY-1-METHYLANTHRAQUINONE-2-CARBOXYLIC-ACID


Molecular Weight 298.25 nRot 1
Heavy Atom Molecular Weight 288.17 nRig 19
Exact Molecular Weight 298.048 nRing 3
Solubility: LogS -3.583 nHRing 0
Solubility: LogP 3.785 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 3 BPOL 12.6361
QED 0.632
Synth 2.426
Natural Product Likeliness 1.257
NR-PPAR-gamma 0.891
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0.002
HIA 0.105
CACO-2 -5.482
MDCK 0.0000075
BBB 0.043
PPB 0.989226
VDSS 0.436
FU 0.0140005
CYP1A2-inh 0.42
CYP1A2-sub 0.084
CYP2c19-inh 0.035
CYP2c19-sub 0.045
CYP2c9-inh 0.493
CYP2c9-sub 0.063
CYP2d6-inh 0.11
CYP2d6-sub 0.107
CYP3a4-inh 0.144
CYP3a4-sub 0.076
CL 1.11
T12 0.362
hERG 0.027
Ames 0.901
ROA 0.032
SkinSen 0.608
Carcinogencity 0.705
EI 0.851
Respiratory 0.09
NR-Aromatase 0.021
Antiviral Yes
Prediction 0.78752