Chemoinformaics analysis of nonyl-nonylphenol


Molecular Weight 220.356 nRot 8
Heavy Atom Molecular Weight 196.164 nRig 6
Exact Molecular Weight 220.183 nRing 1
Solubility: LogS -5.002 nHRing 0
Solubility: LogP 5.906 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 41.855
nHD 1 BPOL 24.077
QED 0.63
Synth 1.666
Natural Product Likeliness 0.456
NR-PPAR-gamma 0.906
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.025
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.614
MDCK 0.0000128
BBB 0.698
PPB 0.976753
VDSS 2.693
FU 0.0112802
CYP1A2-inh 0.934
CYP1A2-sub 0.286
CYP2c19-inh 0.777
CYP2c19-sub 0.069
CYP2c9-inh 0.362
CYP2c9-sub 0.943
CYP2d6-inh 0.633
CYP2d6-sub 0.588
CYP3a4-inh 0.32
CYP3a4-sub 0.141
CL 7.175
T12 0.466
hERG 0.058
Ames 0.056
ROA 0.087
SkinSen 0.936
Carcinogencity 0.072
EI 0.987
Respiratory 0.631
NR-Aromatase 0.69
Antiviral Yes
Prediction 0.80484