Chemoinformaics analysis of METHYL 8-METHOXY-6-NITRONAPHTHO[2,1-G][1,3]BENZODIOXOLE-5-CARBOXYLATE


Molecular Weight 355.302 nRot 3
Heavy Atom Molecular Weight 342.198 nRig 22
Exact Molecular Weight 355.069 nRing 4
Solubility: LogS -7.11 nHRing 1
Solubility: LogP 4.127 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 3
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 7 No. of Arom Bond 16
nHA 7 APOL 45.4423
nHD 0 BPOL 22.0197
QED 0.307
Synth 2.579
Natural Product Likeliness 0.426
NR-PPAR-gamma 0.311
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.3
Pgp-sub 0
HIA 0.002
CACO-2 -4.689
MDCK 0.000077
BBB 0.036
PPB 0.926875
VDSS 0.688
FU 0.0453984
CYP1A2-inh 0.961
CYP1A2-sub 0.609
CYP2c19-inh 0.973
CYP2c19-sub 0.273
CYP2c9-inh 0.909
CYP2c9-sub 0.924
CYP2d6-inh 0.795
CYP2d6-sub 0.754
CYP3a4-inh 0.86
CYP3a4-sub 0.093
CL 11.802
T12 0.236
hERG 0.112
Ames 0.95
ROA 0.05
SkinSen 0.948
Carcinogencity 0.94
EI 0.756
Respiratory 0.907
NR-Aromatase 0.255
Antiviral Yes
Prediction 0.697182