Chemoinformaics analysis of C.I. Natural Red 20


Molecular Weight 288.299 nRot 3
Heavy Atom Molecular Weight 272.171 nRig 13
Exact Molecular Weight 288.1 nRing 2
Solubility: LogS -3.46 nHRing 0
Solubility: LogP 4.519 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 41.3987
nHD 3 BPOL 17.7873
QED 0.395
Synth 2.925
Natural Product Likeliness 1.614
NR-PPAR-gamma 0.967
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.01
Pgp-sub 0.004
HIA 0.021
CACO-2 -4.909
MDCK 0.00000832
BBB 0.005
PPB 0.961208
VDSS 0.681
FU 0.0540649
CYP1A2-inh 0.953
CYP1A2-sub 0.173
CYP2c19-inh 0.259
CYP2c19-sub 0.055
CYP2c9-inh 0.719
CYP2c9-sub 0.741
CYP2d6-inh 0.716
CYP2d6-sub 0.235
CYP3a4-inh 0.149
CYP3a4-sub 0.096
CL 17.16
T12 0.783
hERG 0.008
Ames 0.766
ROA 0.442
SkinSen 0.922
Carcinogencity 0.454
EI 0.942
Respiratory 0.401
NR-Aromatase 0.029
Antiviral Yes
Prediction 0.784654