Chemoinformaics analysis of 2-AMINO-1,4-NAPHTHOQUINONE


Molecular Weight 173.171 nRot 0
Heavy Atom Molecular Weight 166.115 nRig 14
Exact Molecular Weight 173.048 nRing 2
Solubility: LogS -2.375 nHRing 0
Solubility: LogP 0.806 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 24.0716
nHD 1 BPOL 8.18845
QED 0.645
Synth 2.573
Natural Product Likeliness 0.554
NR-PPAR-gamma 0.924
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.033
Pgp-sub 0.029
HIA 0.618
CACO-2 -4.863
MDCK 0.0000216
BBB 0.989
PPB 0.611401
VDSS 0.743
FU 0.529229
CYP1A2-inh 0.834
CYP1A2-sub 0.358
CYP2c19-inh 0.237
CYP2c19-sub 0.104
CYP2c9-inh 0.282
CYP2c9-sub 0.165
CYP2d6-inh 0.489
CYP2d6-sub 0.47
CYP3a4-inh 0.03
CYP3a4-sub 0.157
CL 1.711
T12 0.398
hERG 0.022
Ames 0.906
ROA 0.388
SkinSen 0.852
Carcinogencity 0.768
EI 0.978
Respiratory 0.862
NR-Aromatase 0.029
Antiviral No
Prediction 0.831275