Chemoinformaics analysis of 6-AMINO-4-HYDROXY-2-NAPHTHALENESULFONIC ACID


Molecular Weight 239.252 nRot 1
Heavy Atom Molecular Weight 230.18 nRig 13
Exact Molecular Weight 239.025 nRing 2
Solubility: LogS -2.731 nHRing 0
Solubility: LogP -0.788 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 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 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 29.9091
nHD 3 BPOL 15.1149
QED 0.515
Synth 2.245
Natural Product Likeliness -0.034
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.622
HIA 0.032
CACO-2 -5.352
MDCK 0.0000284
BBB 0.019
PPB 0.632863
VDSS 0.376
FU 0.346803
CYP1A2-inh 0.125
CYP1A2-sub 0.114
CYP2c19-inh 0.054
CYP2c19-sub 0.059
CYP2c9-inh 0.175
CYP2c9-sub 0.547
CYP2d6-inh 0.023
CYP2d6-sub 0.283
CYP3a4-inh 0.02
CYP3a4-sub 0.049
CL 4.616
T12 0.193
hERG 0.02
Ames 0.148
ROA 0.012
SkinSen 0.565
Carcinogencity 0.065
EI 0.942
Respiratory 0.949
NR-Aromatase 0.009
Antiviral No
Prediction 0.853682