Chemoinformaics analysis of 2-Methoxy-1,4-naphthoquinone


Molecular Weight 188.182 nRot 1
Heavy Atom Molecular Weight 180.118 nRig 13
Exact Molecular Weight 188.047 nRing 2
Solubility: LogS -3.035 nHRing 0
Solubility: LogP 1.595 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 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 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 26.1103
nHD 0 BPOL 11.4977
QED 0.672
Synth 2.012
Natural Product Likeliness 1.309
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.094
Pgp-sub 0
HIA 0.004
CACO-2 -4.468
MDCK 0.0000248
BBB 0.304
PPB 0.906909
VDSS 0.611
FU 0.0195456
CYP1A2-inh 0.981
CYP1A2-sub 0.906
CYP2c19-inh 0.889
CYP2c19-sub 0.196
CYP2c9-inh 0.673
CYP2c9-sub 0.714
CYP2d6-inh 0.736
CYP2d6-sub 0.333
CYP3a4-inh 0.343
CYP3a4-sub 0.195
CL 5.16
T12 0.609
hERG 0.017
Ames 0.904
ROA 0.912
SkinSen 0.877
Carcinogencity 0.889
EI 0.979
Respiratory 0.414
NR-Aromatase 0.143
Antiviral No
Prediction 0.625772