Chemoinformaics analysis of 3-Indoleacetonitrile


Molecular Weight 156.188 nRot 1
Heavy Atom Molecular Weight 148.124 nRig 11
Exact Molecular Weight 156.069 nRing 2
Solubility: LogS -2.435 nHRing 1
Solubility: LogP 1.791 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 0 No. of Arom Bond 10
nHA 1 APOL 24.2343
nHD 1 BPOL 9.16566
QED 0.675
Synth 2.048
Natural Product Likeliness -0.359
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.016
HIA 0.005
CACO-2 -4.465
MDCK 0.0000203
BBB 0.957
PPB 0.6609
VDSS 1.414
FU 0.326232
CYP1A2-inh 0.985
CYP1A2-sub 0.772
CYP2c19-inh 0.648
CYP2c19-sub 0.06
CYP2c9-inh 0.159
CYP2c9-sub 0.896
CYP2d6-inh 0.345
CYP2d6-sub 0.415
CYP3a4-inh 0.266
CYP3a4-sub 0.205
CL 9.416
T12 0.886
hERG 0.021
Ames 0.55
ROA 0.895
SkinSen 0.298
Carcinogencity 0.165
EI 0.98
Respiratory 0.986
NR-Aromatase 0.826
Antiviral No
Prediction 0.745935