Chemoinformaics analysis of 2-BENZYL-1,3-DIHYDROXYANTHRACENE-9,10-DIONE


Molecular Weight 330.339 nRot 2
Heavy Atom Molecular Weight 316.227 nRig 25
Exact Molecular Weight 330.089 nRing 4
Solubility: LogS -4.175 nHRing 0
Solubility: LogP 3.914 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 3
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 4 No. of Arom Bond 18
nHA 4 APOL 47.6131
nHD 2 BPOL 15.7809
QED 0.406
Synth 2.517
Natural Product Likeliness 0.604
NR-PPAR-gamma 0.974
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.065
Pgp-sub 0
HIA 0.008
CACO-2 -5.154
MDCK 0.0000162
BBB 0.105
PPB 1.00651
VDSS 0.354
FU 0.00591014
CYP1A2-inh 0.958
CYP1A2-sub 0.128
CYP2c19-inh 0.623
CYP2c19-sub 0.095
CYP2c9-inh 0.788
CYP2c9-sub 0.631
CYP2d6-inh 0.501
CYP2d6-sub 0.239
CYP3a4-inh 0.323
CYP3a4-sub 0.132
CL 2.793
T12 0.375
hERG 0.029
Ames 0.778
ROA 0.481
SkinSen 0.607
Carcinogencity 0.783
EI 0.254
Respiratory 0.675
NR-Aromatase 0.662
Antiviral Yes
Prediction 0.663119