Chemoinformaics analysis of 10-HYDROXY-8-METHOXY-6-NITRONAPHTHO[2,1-G][1,3]BENZODIOXOLE-5-CARBOXYLIC ACID


Molecular Weight 357.274 nRot 3
Heavy Atom Molecular Weight 346.186 nRig 22
Exact Molecular Weight 357.048 nRing 4
Solubility: LogS -4.166 nHRing 1
Solubility: LogP 3.445 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 3
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 8 No. of Arom Bond 16
nHA 7 APOL 43.2407
nHD 2 BPOL 18.2773
QED 0.416
Synth 2.777
Natural Product Likeliness 0.979
NR-PPAR-gamma 0.558
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.01
CACO-2 -4.931
MDCK 0.0000171
BBB 0.034
PPB 0.946755
VDSS 0.756
FU 0.0700211
CYP1A2-inh 0.785
CYP1A2-sub 0.387
CYP2c19-inh 0.1
CYP2c19-sub 0.06
CYP2c9-inh 0.556
CYP2c9-sub 0.418
CYP2d6-inh 0.765
CYP2d6-sub 0.138
CYP3a4-inh 0.175
CYP3a4-sub 0.023
CL 6.834
T12 0.707
hERG 0.044
Ames 0.807
ROA 0.062
SkinSen 0.768
Carcinogencity 0.885
EI 0.578
Respiratory 0.915
NR-Aromatase 0.026
Antiviral Yes
Prediction 0.729101