Chemoinformaics analysis of 4,5-Dihydroxy-2-hydroxymethyl-1,3,6,8-tetranitroanthraquinone


Molecular Weight 450.228 nRot 5
Heavy Atom Molecular Weight 444.18 nRig 1
Exact Molecular Weight 449.993 nRing 3
Solubility: LogS -5.22 nHRing 0
Solubility: LogP 5.231 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 12
No. of Oxygen atom 13 No. of Arom Bond 12
nHA 13 APOL 43.8768
nHD 3 BPOL 12.4192
QED 0.404
Synth 1.639
Natural Product Likeliness 0.321
NR-PPAR-gamma 0.036
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.442
Pgp-sub 0.003
HIA 0.003
CACO-2 -4.591
MDCK 0.000021
BBB 0.943
PPB 0.95571
VDSS 0.813
FU 0.0343453
CYP1A2-inh 0.95
CYP1A2-sub 0.465
CYP2c19-inh 0.668
CYP2c19-sub 0.357
CYP2c9-inh 0.45
CYP2c9-sub 0.919
CYP2d6-inh 0.047
CYP2d6-sub 0.102
CYP3a4-inh 0.344
CYP3a4-sub 0.107
CL 6.514
T12 0.562
hERG 0.113
Ames 0.006
ROA 0.034
SkinSen 0.941
Carcinogencity 0.114
EI 0.976
Respiratory 0.84
NR-Aromatase 0.022
Antiviral No
Prediction 0.518901