Chemoinformaics analysis of 2-Hydroxy-3-methyl-1,4-naphthoquinone


Molecular Weight 188.182 nRot 0
Heavy Atom Molecular Weight 180.118 nRig 14
Exact Molecular Weight 188.047 nRing 2
Solubility: LogS -3.583 nHRing 0
Solubility: LogP 1.657 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 1 BPOL 9.76166
QED 0.455
Synth 2.673
Natural Product Likeliness 0.415
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.033
Pgp-sub 0
HIA 0.004
CACO-2 -4.554
MDCK 0.0000288
BBB 0.369
PPB 0.944771
VDSS 0.412
FU 0.012834
CYP1A2-inh 0.938
CYP1A2-sub 0.635
CYP2c19-inh 0.401
CYP2c19-sub 0.162
CYP2c9-inh 0.253
CYP2c9-sub 0.351
CYP2d6-inh 0.125
CYP2d6-sub 0.275
CYP3a4-inh 0.064
CYP3a4-sub 0.196
CL 1.547
T12 0.238
hERG 0.011
Ames 0.731
ROA 0.194
SkinSen 0.348
Carcinogencity 0.553
EI 0.275
Respiratory 0.201
NR-Aromatase 0.03
Antiviral No
Prediction 0.640358