Chemoinformaics analysis of p-((p-(Heptylamino)phenyl)azo)benzenearsonic acid


Molecular Weight 419.357 nRot 10
Heavy Atom Molecular Weight 393.149 nRig 2
Exact Molecular Weight 419.119 nRing 2
Solubility: LogS -1.816 nHRing 0
Solubility: LogP 2.539 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 4 APOL 59.0826
nHD 3 BPOL 39.2214
QED 0.442
Synth 2.401
Natural Product Likeliness 1.683
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.007
HIA 0.004
CACO-2 -4.191
MDCK 0.0000352
BBB 0.995
PPB 0.453286
VDSS 0.953
FU 0.621738
CYP1A2-inh 0.902
CYP1A2-sub 0.143
CYP2c19-inh 0.155
CYP2c19-sub 0.601
CYP2c9-inh 0.034
CYP2c9-sub 0.655
CYP2d6-inh 0.028
CYP2d6-sub 0.301
CYP3a4-inh 0.049
CYP3a4-sub 0.227
CL 7.768
T12 0.823
hERG 0.015
Ames 0.026
ROA 0.036
SkinSen 0.922
Carcinogencity 0.719
EI 0.992
Respiratory 0.071
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.678803