Chemoinformaics analysis of ANTHRAQUINONE-2-CARBOXYLIC-ACID


Molecular Weight 252.225 nRot 1
Heavy Atom Molecular Weight 244.161 nRig 19
Exact Molecular Weight 252.042 nRing 3
Solubility: LogS -3.607 nHRing 0
Solubility: LogP 3.233 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 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 4 No. of Arom Bond 12
nHA 3 APOL 33.5923
nHD 1 BPOL 10.6297
QED 0.72
Synth 1.76
Natural Product Likeliness 0.16
NR-PPAR-gamma 0.325
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.624
Pgp-sub 0
HIA 0.007
CACO-2 -4.572
MDCK 0.0000156
BBB 0.321
PPB 0.958642
VDSS 0.266
FU 0.0129694
CYP1A2-inh 0.377
CYP1A2-sub 0.067
CYP2c19-inh 0.107
CYP2c19-sub 0.043
CYP2c9-inh 0.306
CYP2c9-sub 0.058
CYP2d6-inh 0.04
CYP2d6-sub 0.059
CYP3a4-inh 0.048
CYP3a4-sub 0.098
CL 0.728
T12 0.406
hERG 0.102
Ames 0.311
ROA 0.095
SkinSen 0.112
Carcinogencity 0.798
EI 0.868
Respiratory 0.074
NR-Aromatase 0.025
Antiviral Yes
Prediction 0.752603