Chemoinformaics analysis of 2-hydroxy-3-methoxy-1,4-naphthoquinone


Molecular Weight 204.181 nRot 1
Heavy Atom Molecular Weight 196.117 nRig 14
Exact Molecular Weight 204.042 nRing 2
Solubility: LogS -3.131 nHRing 0
Solubility: LogP 0.988 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
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 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 26.9123
nHD 1 BPOL 11.4977
QED 0.497
Synth 2.819
Natural Product Likeliness 0.603
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.062
Pgp-sub 0
HIA 0.005
CACO-2 -4.571
MDCK 0.000033
BBB 0.656
PPB 0.792687
VDSS 0.331
FU 0.0931325
CYP1A2-inh 0.751
CYP1A2-sub 0.441
CYP2c19-inh 0.13
CYP2c19-sub 0.189
CYP2c9-inh 0.065
CYP2c9-sub 0.082
CYP2d6-inh 0.008
CYP2d6-sub 0.261
CYP3a4-inh 0.016
CYP3a4-sub 0.21
CL 2.496
T12 0.188
hERG 0.011
Ames 0.785
ROA 0.158
SkinSen 0.643
Carcinogencity 0.114
EI 0.714
Respiratory 0.32
NR-Aromatase 0.12
Antiviral No
Prediction 0.654009