Chemoinformaics analysis of NAPHTHO[2,3-G][1,3]BENZODIOXOLE-6,11-DIONE


Molecular Weight 252.225 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 38
Exact Molecular Weight 252.042 nRing 4
Solubility: LogS -2.369 nHRing 1
Solubility: LogP -0.459 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 1
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 4 APOL 33.5923
nHD 0 BPOL 13.2337
QED 0.149
Synth 5.889
Natural Product Likeliness 2.729
NR-PPAR-gamma 0.96
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.023
Pgp-sub 0.236
HIA 0.962
CACO-2 -6.09
MDCK 0.0000627
BBB 0.209
PPB 0.681864
VDSS 0.591
FU 0.247389
CYP1A2-inh 0
CYP1A2-sub 0.844
CYP2c19-inh 0.001
CYP2c19-sub 0.201
CYP2c9-inh 0.001
CYP2c9-sub 0.064
CYP2d6-inh 0
CYP2d6-sub 0.102
CYP3a4-inh 0.139
CYP3a4-sub 0.193
CL 3.163
T12 0.052
hERG 0.259
Ames 0.192
ROA 0.998
SkinSen 0.074
Carcinogencity 0.412
EI 0.003
Respiratory 0.762
NR-Aromatase 0.93
Antiviral Yes
Prediction 0.792212